material

MgGeAs2

ID:

mp-1016200

DOI:

10.17188/1344562


Tags: Magnesium germanium diarsenide

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
Non-magnetic
Formation Energy / Atom
-0.269 eV

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

Energy Above Hull / Atom
0.020 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
4.00 g/cm3

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

Decomposes To
GeAs2 + GeAs + Mg3As2
Band Gap
0.554 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
I42d [122]
Hall
I 4 2bw
Point Group
42m
Crystal System
tetragonal

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]
MgO (mp-1265) <1 0 0> <0 0 1> 0.000 36.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.000 326.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.000 72.5
KCl (mp-23193) <1 1 0> <1 0 1> 0.002 231.5
Cu (mp-30) <1 0 0> <0 0 1> 0.002 326.3
KCl (mp-23193) <1 0 0> <0 0 1> 0.004 326.3
ZnO (mp-2133) <1 1 0> <1 0 0> 0.005 272.5
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.009 72.5
MgO (mp-1265) <1 1 0> <1 0 1> 0.009 77.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.013 290.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.017 36.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.017 145.0
C (mp-48) <0 0 1> <0 0 1> 0.029 253.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.033 145.0
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.038 154.3
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.044 217.5
PbS (mp-21276) <1 1 0> <1 0 1> 0.044 154.3
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.066 96.3
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.069 308.7
CdS (mp-672) <1 0 0> <1 1 0> 0.070 289.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.071 253.8
Al (mp-134) <1 0 0> <0 0 1> 0.074 145.0
GaN (mp-804) <0 0 1> <1 1 0> 0.083 289.0
Ag (mp-124) <1 0 0> <0 0 1> 0.102 290.0
Ni (mp-23) <1 1 0> <1 0 1> 0.111 154.3
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.130 154.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.133 326.3
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.137 289.0
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.145 154.3
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.152 253.8
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.153 362.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.165 290.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.167 136.2
Ni (mp-23) <1 0 0> <0 0 1> 0.177 326.3
ZnO (mp-2133) <1 0 0> <1 1 0> 0.182 192.7
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.184 205.9
GaN (mp-804) <1 0 1> <1 0 0> 0.192 136.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.198 253.8
C (mp-66) <1 0 0> <0 0 1> 0.208 326.3
InP (mp-20351) <1 0 0> <0 0 1> 0.214 36.3
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.223 136.2
Mg (mp-153) <1 0 0> <0 0 1> 0.224 181.3
Au (mp-81) <1 1 1> <0 0 1> 0.246 181.3
AlN (mp-661) <1 0 1> <1 0 0> 0.249 272.5
C (mp-48) <1 0 1> <0 0 1> 0.250 217.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.257 290.0
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.260 290.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.260 362.5
Ag (mp-124) <1 1 1> <0 0 1> 0.264 181.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.290 108.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
80 39 42 0 -0 0
39 80 42 0 -0 -0
42 42 65 -0 -0 0
0 0 -0 36 -0 -0
-0 -0 -0 0 36 0
0 -0 0 -0 0 30
Compliance Tensor Sij (10-12Pa-1)
19.8 -4.3 -10 0 0 0
-4.3 19.8 -10 0 0 0
-10 -10 28.3 0 0 0
0 0 0 28.1 0 0
0 0 0 0 28.1 0
0 0 0 0 0 33.3
Shear Modulus GV
27 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
0.77
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ge_d As
Final Energy/Atom
-4.1519 eV
Corrected Energy
-33.2152 eV
-33.2152 eV = -33.2152 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 182368
Submitted by
User remarks:
  • MP user submission

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)