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

Table 2.

Lattice parameters, unit cell volumes and band gap values for TiMgN₂ crystallized in both NaCrS₂ and LiUN₂

Crystal structure	Compound (MeMgN₂)	a (Å)	b (Å)	c (Å)	Volume (Å³)	Band gap (eV)
NaCrS₂ (trigonal)	TiMgN₂	2.9997 $α = 90^{\circ}$	2.9997 $β = 90^{\circ}$	14.8838 $γ = 120^{\circ}$	115.9849	Indirect: 0.26
LiUN₂ (tetragonal relaxed into monoclinic)	TiMgN₂	5.9777 $α = 90^{\circ}$	5.9777 $β =$ $55 . 1530^{\circ}$	5.2309 $γ = 90^{\circ}$	153.3962	No gap: metallic?

Crystal structure

Compound (MeMgN₂)

a (Å)

b (Å)

c (Å)

Volume (Å³)

Band gap (eV)

NaCrS₂ (trigonal)

TiMgN₂

2.9997

$α = 90^{\circ}$

2.9997

$β = 90^{\circ}$

14.8838

$γ = 120^{\circ}$

115.9849

Indirect: 0.26

LiUN₂ (tetragonal relaxed into monoclinic)

TiMgN₂

5.9777

$α = 90^{\circ}$

5.9777

$β =$

$55 . 1530^{\circ}$

5.2309

$γ = 90^{\circ}$

153.3962

No gap: metallic?