. 2021 Dec 7;11(62):38944–38948. doi: 10.1039/d1ra05348e

Bader analyses for the respective designs in Fig. 2. Here, q̄_3C, q̄_3N, q_A and q_Z are the average charges of the C(2,5,6) and N(3,4,7) atoms and the charges of the A-, and Z- atomic species. The total and absolute magnetization are in μ_B per unit cell.

System^a	q̄ _3C	q̄ _3N	q _A	q _Z	m _tot	m _abs	Class^b
HC₄N₃	2.80	−2.83			0.00	0.00	S
HC₄N₃BN	2.48	−3.14	3.00	−1.19	0.00	3.65	MS
HC₄N₃B	2.22	−3.09	2.53		1.00	2.08	Nearly SGS
HC₄N₃BF	2.29	−3.02	3.00	−0.98	2.00	2.15	BMS
HC₄N₃C	2.18	−2.46	0.60		2.00	2.12	Nearly SGS
HC₄N₃CO	2.22	−2.50	2.57	−2.05	2.00	2.15	BMS
HC₄N₃B	1.96	−3.01	3.00		1.08	1.35	Nearly GHM*
HC₄N₃C	1.64	−2.37	2.05		−0.49	0.61	Nearly GHM*

Italics denoting the unrelaxed systems.

S/MS/BMS/SGS/GHM: semiconductor/(bipolar) magnetic/spin gapless semiconductor/gapless half-metal *small spin-up/down DOS near E_F, see Fig. 2(c and e).

Bader analyses for the respective designs in Fig. 2. Here, q̄3C, q̄3N, qA and qZ are the average charges of the C(2,5,6) and N(3,4,7) atoms and the charges of the A-, and Z- atomic species. The total and absolute magnetization are in μB per unit cell.

Bader analyses for the respective designs in Fig. 2. Here, q̄_3C, q̄_3N, q_A and q_Z are the average charges of the C(2,5,6) and N(3,4,7) atoms and the charges of the A-, and Z- atomic species. The total and absolute magnetization are in μ_B per unit cell.