material

LiZnAs

ID:

mp-9124

DOI:

10.17188/1312992


Tags: Lithium zinc arsenide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.520 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.58 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.548 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
WS2 (mp-224) <0 0 1> <1 1 1> 0.004 61.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.004 61.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.006 321.7
Ni (mp-23) <1 0 0> <1 0 0> 0.010 321.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.012 214.5
InP (mp-20351) <1 0 0> <1 0 0> 0.019 35.7
InP (mp-20351) <1 1 0> <1 1 0> 0.020 50.5
InP (mp-20351) <1 1 1> <1 1 1> 0.020 61.9
Mg (mp-153) <0 0 1> <1 1 1> 0.021 61.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.022 250.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.025 143.0
MgO (mp-1265) <1 1 1> <1 0 0> 0.025 250.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.025 35.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.026 50.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.027 61.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.028 285.9
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.033 151.6
CdS (mp-672) <0 0 1> <1 1 1> 0.037 61.9
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.046 151.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.046 185.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.058 178.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.060 321.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.065 71.5
GaN (mp-804) <0 0 1> <1 1 1> 0.065 61.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.069 303.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.069 178.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.070 35.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.073 50.5
C (mp-48) <0 0 1> <1 0 0> 0.075 250.2
AlN (mp-661) <1 0 1> <1 1 0> 0.079 252.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.085 178.7
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.093 185.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.096 214.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.099 178.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.100 303.3
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.101 250.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.106 285.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.108 321.7
C (mp-66) <1 1 0> <1 1 0> 0.109 202.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.111 321.7
AlN (mp-661) <1 1 1> <1 1 0> 0.111 202.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.111 61.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.111 250.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.112 285.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.116 357.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.117 357.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.122 321.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.128 71.5
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.133 101.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.142 285.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
101 32 32 0 0 0
32 101 32 0 0 0
32 32 101 0 0 0
0 0 0 44 0 0
0 0 0 0 44 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
11.7 -2.8 -2.8 0 0 0
-2.8 11.7 -2.8 0 0 0
-2.8 -2.8 11.7 0 0 0
0 0 0 22.7 0 0
0 0 0 0 22.7 0
0 0 0 0 0 22.7
Shear Modulus GV
40 GPa
Bulk Modulus KV
55 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
55 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
55 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.21

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.73230 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.73230 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.73230
Piezoelectric Modulus ‖eijmax
0.42279 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
15.95 -0.00 -0.00
-0.00 15.95 -0.00
-0.00 -0.00 15.95
Dielectric Tensor εij (total)
22.95 -0.00 0.00
-0.00 22.94 0.00
0.00 0.00 22.95
Polycrystalline dielectric constant εpoly
(electronic contribution)
15.95
Polycrystalline dielectric constant εpoly
(total)
22.95
Refractive Index n
3.99
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv Zn As
Final Energy/Atom
-3.1329 eV
Corrected Energy
-9.3987 eV
-9.3987 eV = -9.3987 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 74504

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)