material

MgAs4

ID:

mp-7623

DOI:

10.17188/1292557


Tags: Magnesium arsenic (1/4)

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
-0.227 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
4.46 g/cm3

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

Decomposes To
Stable
Band Gap
0.814 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
P41212 [92]
Hall
P 4abw 2nw
Point Group
422
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]
LiF (mp-1138) <1 0 0> <0 0 1> 0.001 149.8
Si (mp-149) <1 0 0> <0 0 1> 0.001 30.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.002 30.0
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.004 176.3
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.005 209.8
CdS (mp-672) <1 0 1> <0 0 1> 0.009 359.6
SiC (mp-7631) <1 0 1> <0 0 1> 0.011 239.7
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.017 279.3
GaN (mp-804) <1 0 0> <0 0 1> 0.023 269.7
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.025 88.1
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.030 88.1
C (mp-48) <0 0 1> <0 0 1> 0.034 209.8
C (mp-48) <1 0 0> <1 1 0> 0.038 249.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.053 30.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.053 329.6
C (mp-48) <1 1 0> <0 0 1> 0.054 299.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.054 88.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.063 88.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.063 88.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.070 264.4
Mg (mp-153) <0 0 1> <1 0 0> 0.073 88.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.073 264.4
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.078 264.4
Ge (mp-32) <1 0 0> <1 0 0> 0.088 264.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.090 30.0
TiO2 (mp-390) <1 1 1> <0 0 1> 0.107 329.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.108 264.4
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.109 93.1
GaN (mp-804) <1 0 1> <0 0 1> 0.110 329.6
Cu (mp-30) <1 0 0> <0 0 1> 0.122 119.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.125 264.4
TiO2 (mp-390) <1 1 0> <0 0 1> 0.127 209.8
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.133 249.3
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.136 329.6
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.144 149.8
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.148 299.6
Al (mp-134) <1 0 0> <0 0 1> 0.152 149.8
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.153 249.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.153 149.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.168 59.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.169 149.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.171 149.8
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.175 93.1
BN (mp-984) <1 1 1> <0 0 1> 0.180 239.7
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.185 119.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.187 149.8
GaN (mp-804) <0 0 1> <0 0 1> 0.187 89.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.188 149.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.192 264.4
BN (mp-984) <1 1 0> <0 0 1> 0.195 239.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 33 26 0 0 0
33 67 26 0 0 0
26 26 83 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
21 -9 -3.8 0 0 0
-9 21 -3.8 0 0 0
-3.8 -3.8 14.5 0 0 0
0 0 0 38.7 0 0
0 0 0 0 38.7 0
0 0 0 0 0 29.4
Shear Modulus GV
26 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.26

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
14.22 0.00 0.00
-0.00 14.22 -0.00
-0.00 0.00 13.19
Dielectric Tensor εij (total)
18.56 0.00 -0.02
-0.00 18.56 0.00
-0.02 0.00 15.18
Polycrystalline dielectric constant εpoly
(electronic contribution)
13.88
Polycrystalline dielectric constant εpoly
(total)
17.43
Refractive Index n
3.73
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
6
U Values
--
Pseudopotentials
VASP PAW: Mg_pv As
Final Energy/Atom
-4.2718 eV
Corrected Energy
-85.4363 eV
-85.4363 eV = -85.4363 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 1079

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)