material

Sc2GaOs

ID:

mp-862300

DOI:

10.17188/1309401


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
-0.534 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
8.22 g/cm3

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

Decomposes To
Stable
Band Gap
0.047 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]
SiC (mp-11714) <0 0 1> <1 1 1> 0.000 74.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.000 344.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 74.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.001 43.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.001 60.9
TePb (mp-19717) <1 1 1> <1 1 1> 0.001 74.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.002 344.5
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.003 304.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.004 172.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.004 243.6
SiC (mp-7631) <1 1 0> <1 1 0> 0.006 243.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.008 182.7
NaCl (mp-22862) <1 1 1> <1 1 1> 0.008 223.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.012 223.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.012 298.3
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.013 298.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.013 298.3
Ag (mp-124) <1 0 0> <1 0 0> 0.018 86.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.019 43.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.031 182.7
GaSe (mp-1943) <0 0 1> <1 0 0> 0.034 301.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.036 301.4
TiO2 (mp-390) <0 0 1> <1 1 0> 0.038 304.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.040 344.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.044 298.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.053 344.5
C (mp-66) <1 0 0> <1 0 0> 0.059 215.3
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.063 215.3
Au (mp-81) <1 0 0> <1 0 0> 0.077 86.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.081 344.5
Al (mp-134) <1 1 0> <1 1 0> 0.084 182.7
BN (mp-984) <1 0 1> <1 1 1> 0.100 223.7
AlN (mp-661) <0 0 1> <1 1 0> 0.117 304.5
Cu (mp-30) <1 0 0> <1 0 0> 0.122 172.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.125 344.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.127 60.9
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.131 301.4
LaF3 (mp-905) <1 0 0> <1 0 0> 0.132 215.3
Cu (mp-30) <1 1 1> <1 1 1> 0.136 298.3
AlN (mp-661) <1 1 0> <1 1 0> 0.136 243.6
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.139 304.5
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.140 182.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.142 344.5
C (mp-66) <1 1 0> <1 0 0> 0.144 344.5
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.149 243.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.162 215.3
Al (mp-134) <1 0 0> <1 0 0> 0.166 215.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.193 121.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.198 215.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.212 182.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
159 108 108 0 0 0
108 159 108 0 0 0
108 108 159 0 0 0
0 0 0 70 0 0
0 0 0 0 70 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
13.8 -5.6 -5.6 0 0 0
-5.6 13.8 -5.6 0 0 0
-5.6 -5.6 13.8 0 0 0
0 0 0 14.2 0 0
0 0 0 0 14.2 0
0 0 0 0 0 14.2
Shear Modulus GV
52 GPa
Bulk Modulus KV
125 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
125 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
125 GPa
Elastic Anisotropy
1.32
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ga_d Os_pv
Final Energy/Atom
-7.2611 eV
Corrected Energy
-29.0444 eV
-29.0444 eV = -29.0444 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)