material

MgSc2

ID:

mp-864941

DOI:

10.17188/1310250


Material Details

Final Magnetic Moment
0.370 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
-0.036 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
2.65 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material
  • 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]
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.000 51.5
Ag (mp-124) <1 0 0> <0 0 1> 0.002 277.5
Au (mp-81) <1 0 0> <0 0 1> 0.005 277.5
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.005 102.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.013 277.5
Ni (mp-23) <1 1 0> <0 1 1> 0.016 174.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.028 111.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.040 222.0
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.041 204.5
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.049 325.9
Mg (mp-153) <1 0 1> <0 1 0> 0.050 205.8
TeO2 (mp-2125) <0 0 1> <0 1 1> 0.050 290.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.052 222.0
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.052 58.1
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.053 58.1
LiF (mp-1138) <1 1 0> <0 0 1> 0.054 166.5
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.062 223.0
Au (mp-81) <1 1 1> <0 1 0> 0.074 274.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.074 277.5
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.075 205.8
ZnO (mp-2133) <1 0 0> <0 1 1> 0.075 174.3
ZnO (mp-2133) <1 0 1> <0 1 0> 0.076 120.1
InAs (mp-20305) <1 0 0> <0 1 0> 0.078 343.0
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.080 343.0
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.085 277.5
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.090 205.8
CdTe (mp-406) <1 1 0> <0 1 0> 0.092 308.7
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.095 154.4
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.097 154.4
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.098 325.9
TePb (mp-19717) <1 1 0> <0 1 0> 0.102 308.7
InSb (mp-20012) <1 1 0> <0 1 0> 0.103 308.7
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.104 137.2
GaN (mp-804) <1 1 1> <0 1 0> 0.105 154.4
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.112 188.7
C (mp-48) <1 0 0> <0 1 0> 0.112 154.4
GaSe (mp-1943) <1 1 0> <0 1 1> 0.114 116.2
SiC (mp-11714) <1 0 0> <0 1 0> 0.119 154.4
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.123 137.2
C (mp-66) <1 1 1> <0 1 1> 0.124 174.3
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.129 223.0
GaN (mp-804) <0 0 1> <0 1 0> 0.131 205.8
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.135 85.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.136 277.5
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.141 188.7
CdSe (mp-2691) <1 0 0> <0 1 0> 0.143 343.0
BN (mp-984) <1 0 1> <0 1 0> 0.148 257.3
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.154 325.9
TiO2 (mp-390) <1 0 1> <0 1 0> 0.154 274.4
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.155 308.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
110 11 27 0 0 0
11 84 49 0 0 0
27 49 76 0 0 0
0 0 0 35 0 0
0 0 0 0 33 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
10 1.1 -4.3 0 0 0
1.1 18.8 -12.3 0 0 0
-4.3 -12.3 22.5 0 0 0
0 0 0 28.4 0 0
0 0 0 0 30.2 0
0 0 0 0 0 114.1
Shear Modulus GV
28 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
2.25
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
76
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Sc_sv
Final Energy/Atom
-4.7873 eV
Corrected Energy
-28.7239 eV
-28.7239 eV = -28.7239 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)