material

ScAlRh2

ID:

mp-867922

DOI:

10.17188/1312278


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
-1.098 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
7.59 g/cm3

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

Decomposes To
Stable
Band Gap
0.049 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
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]
Ag (mp-124) <1 1 0> <1 1 0> 0.000 220.3
Ag (mp-124) <1 0 0> <1 0 0> 0.000 155.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.000 194.7
Ni (mp-23) <1 1 0> <1 1 0> 0.000 330.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.001 202.4
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.002 220.3
GaSe (mp-1943) <0 0 1> <1 1 1> 0.004 202.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.008 350.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.008 311.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.016 350.5
PbSe (mp-2201) <1 1 1> <1 1 1> 0.018 67.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.018 55.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.018 38.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.024 155.8
Au (mp-81) <1 1 1> <1 1 1> 0.024 269.8
Au (mp-81) <1 1 0> <1 1 0> 0.024 220.3
Au (mp-81) <1 0 0> <1 0 0> 0.025 155.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.025 67.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.025 67.5
GaSb (mp-1156) <1 1 1> <1 1 1> 0.043 67.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.044 55.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.044 38.9
Cu (mp-30) <1 0 0> <1 1 0> 0.045 275.4
Cu (mp-30) <1 1 1> <1 1 1> 0.049 67.5
Cu (mp-30) <1 1 0> <1 1 0> 0.049 55.1
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.064 202.4
Mg (mp-153) <0 0 1> <1 1 1> 0.065 269.8
AlN (mp-661) <0 0 1> <1 0 0> 0.068 272.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.071 311.6
CdSe (mp-2691) <1 1 1> <1 1 1> 0.071 67.5
CdSe (mp-2691) <1 1 0> <1 1 0> 0.072 55.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.073 38.9
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.079 165.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.079 116.8
GaN (mp-804) <0 0 1> <1 0 0> 0.081 311.6
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.083 269.8
ZnO (mp-2133) <1 0 1> <1 1 0> 0.086 275.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.095 330.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.121 311.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.124 311.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.125 311.6
ZnO (mp-2133) <1 1 1> <1 1 0> 0.127 220.3
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.135 269.8
Te2W (mp-22693) <0 1 0> <1 1 1> 0.138 269.8
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.146 155.8
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.166 67.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.167 55.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.170 38.9
SiC (mp-11714) <0 0 1> <1 1 0> 0.185 165.2
SiC (mp-7631) <0 0 1> <1 1 0> 0.189 165.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
284 103 103 0 0 0
103 284 103 0 0 0
103 103 284 0 0 0
0 0 0 79 0 0
0 0 0 0 79 0
0 0 0 0 0 79
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.2 -1.2 0 0 0
-1.2 4.4 -1.2 0 0 0
-1.2 -1.2 4.4 0 0 0
0 0 0 12.6 0 0
0 0 0 0 12.6 0
0 0 0 0 0 12.6
Shear Modulus GV
84 GPa
Bulk Modulus KV
163 GPa
Shear Modulus GR
84 GPa
Bulk Modulus KR
163 GPa
Shear Modulus GVRH
84 GPa
Bulk Modulus KVRH
163 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Al Rh_pv
Final Energy/Atom
-7.2927 eV
Corrected Energy
-29.1707 eV
-29.1707 eV = -29.1707 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)