material

MgSc

ID:

mp-1174

DOI:

10.17188/1188339


Tags: Magnesium scandium (1/1) - LT Magnesium scandium (1/1)

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
-0.044 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
2.47 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
Pm3m [221]
Hall
-P 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
PbSe (mp-2201) <1 1 0> <1 1 0> 0.000 54.9
PbSe (mp-2201) <1 1 1> <1 1 1> 0.000 67.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.001 64.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.001 67.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.002 67.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.003 323.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.005 54.9
GaSb (mp-1156) <1 1 1> <1 1 1> 0.006 67.2
Ag (mp-124) <1 1 0> <1 1 0> 0.006 73.2
Ag (mp-124) <1 1 1> <1 1 1> 0.006 89.6
GaSe (mp-1943) <1 0 0> <1 0 0> 0.007 271.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.008 116.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.009 64.7
GaP (mp-2490) <1 1 1> <1 1 1> 0.009 156.8
CdSe (mp-2691) <1 1 0> <1 1 0> 0.013 54.9
CdSe (mp-2691) <1 1 1> <1 1 1> 0.014 67.2
CdS (mp-672) <1 0 0> <1 1 0> 0.018 201.2
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.021 323.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.027 64.7
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.028 323.4
Al (mp-134) <1 0 0> <1 0 0> 0.029 64.7
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.030 156.8
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.032 207.0
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.033 90.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.034 64.7
Au (mp-81) <1 1 0> <1 1 0> 0.035 73.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.035 51.7
Au (mp-81) <1 1 1> <1 1 1> 0.036 89.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.038 54.9
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.039 128.1
Si (mp-149) <1 1 1> <1 1 1> 0.040 156.8
WS2 (mp-224) <1 0 1> <1 0 0> 0.044 232.9
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.045 156.8
Cu (mp-30) <1 0 0> <1 0 0> 0.045 12.9
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.045 164.7
CdS (mp-672) <1 1 1> <1 0 0> 0.048 51.7
GaTe (mp-542812) <1 0 1> <1 1 0> 0.052 292.7
NaCl (mp-22862) <1 1 0> <1 0 0> 0.053 323.4
AlN (mp-661) <1 0 1> <1 0 0> 0.054 194.0
Cu (mp-30) <1 1 0> <1 1 0> 0.054 18.3
C (mp-66) <1 0 0> <1 0 0> 0.057 12.9
Cu (mp-30) <1 1 1> <1 1 1> 0.057 22.4
SiC (mp-7631) <1 1 0> <1 1 0> 0.060 164.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.060 194.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.060 54.9
C (mp-66) <1 1 0> <1 1 0> 0.068 18.3
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.071 284.6
C (mp-66) <1 1 1> <1 1 1> 0.072 22.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.081 329.3
PbSe (mp-2201) <1 0 0> <1 1 0> 0.083 274.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
62 42 42 0 0 0
42 62 42 0 0 0
42 42 62 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
34.7 -13.9 -13.9 0 0 0
-13.9 34.7 -13.9 0 0 0
-13.9 -13.9 34.7 0 0 0
0 0 0 19.5 0 0
0 0 0 0 19.5 0
0 0 0 0 0 19.5
Shear Modulus GV
35 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
3.81
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Sc_sv
Final Energy/Atom
-4.0058 eV
Corrected Energy
-8.0116 eV
-8.0116 eV = -8.0116 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161737
  • 108583

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)