. 2017 Nov 30;53(6):4294–4305. doi: 10.1007/s10853-017-1849-0

Table 6.

Lattice parameters, unit cell volumes and band gap values for HfMgN₂ crystallized in both NaCrS₂ and LiUN₂

Crystal structure	Compound (MeMgN₂)	a (Å)	b (Å)	c (Å)	Volume (Å³)	Band gap (eV)
NaCrS₂ (trigonal)	HfMgN₂	3.1679 $α = 90^{\circ}$	3.1679 $β = 90^{\circ}$	15.2463 $γ = 120^{\circ}$	132.5114	Indirect: 1.19
LiUN₂ (tetragonal relaxed into monoclinic)	HfMgN₂	6.2300 $α = 90^{\circ}$	6.2300 $β = 55 . 5036^{\circ}$	5.5001 $γ = 90^{\circ}$	175.9362	Direct: 0.77

Crystal structure

Compound (MeMgN₂)

a (Å)

b (Å)

c (Å)

Volume (Å³)

Band gap (eV)

NaCrS₂ (trigonal)

HfMgN₂

3.1679

$α = 90^{\circ}$

3.1679

$β = 90^{\circ}$

15.2463

$γ = 120^{\circ}$

132.5114

Indirect: 1.19

LiUN₂ (tetragonal relaxed into monoclinic)

HfMgN₂

6.2300

$α = 90^{\circ}$

6.2300

$β = 55 . 5036^{\circ}$

5.5001

$γ = 90^{\circ}$

175.9362

Direct: 0.77