material

MgSc2Al

ID:

mp-977580

DOI:

10.17188/1282240


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
-0.287 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
2.83 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
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]
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 95.8
Cu (mp-30) <1 1 0> <1 1 0> 0.000 203.3
Si (mp-149) <1 0 0> <1 0 0> 0.001 239.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.002 239.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.002 191.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.004 203.3
PbS (mp-21276) <1 1 1> <1 1 1> 0.004 249.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.005 191.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.021 191.7
Ag (mp-124) <1 1 0> <1 1 0> 0.024 271.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.031 191.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.036 191.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.037 203.3
Mg (mp-153) <1 1 1> <1 0 0> 0.052 239.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.059 191.7
C (mp-48) <0 0 1> <1 0 0> 0.067 335.5
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.068 271.1
CdS (mp-672) <1 0 0> <1 0 0> 0.069 143.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.069 239.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.070 271.1
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.084 143.8
InP (mp-20351) <1 1 0> <1 1 0> 0.089 203.3
AlN (mp-661) <0 0 1> <1 0 0> 0.091 335.5
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.093 203.3
InP (mp-20351) <1 1 1> <1 1 1> 0.094 249.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.094 143.8
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.102 271.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.107 135.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.115 239.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.117 191.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.133 239.6
CdS (mp-672) <0 0 1> <1 1 1> 0.136 249.0
Cu (mp-30) <1 0 0> <1 0 0> 0.140 239.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.141 191.7
Ni (mp-23) <1 1 0> <1 0 0> 0.143 239.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.161 67.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.170 83.0
Ge (mp-32) <1 1 1> <1 0 0> 0.172 287.5
GaAs (mp-2534) <1 1 1> <1 0 0> 0.175 287.5
Ni (mp-23) <1 1 1> <1 0 0> 0.180 335.5
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.186 287.5
CdS (mp-672) <1 1 0> <1 1 0> 0.190 203.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.213 239.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.219 287.5
SiC (mp-7631) <0 0 1> <1 0 0> 0.225 287.5
Al (mp-134) <1 1 0> <1 1 0> 0.247 67.8
Al (mp-134) <1 1 1> <1 1 1> 0.260 83.0
C (mp-66) <1 1 0> <1 1 0> 0.273 203.3
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.314 166.0
BN (mp-984) <0 0 1> <1 0 0> 0.329 335.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
89 53 53 0 0 -0
53 89 53 -0 0 0
53 53 89 0 -0 0
0 -0 0 73 0 0
0 0 -0 0 73 0
-0 0 0 0 0 73
Compliance Tensor Sij (10-12Pa-1)
20.4 -7.6 -7.6 0 0 0
-7.6 20.4 -7.6 0 0 0
-7.6 -7.6 20.4 0 0 0
0 0 0 13.6 0 0
0 0 0 0 13.6 0
0 0 0 0 0 13.6
Shear Modulus GV
51 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
2.83
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Sc_sv Al
Final Energy/Atom
-4.7872 eV
Corrected Energy
-19.1489 eV
-19.1489 eV = -19.1489 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)