material

Sc2GaTc

ID:

mp-862324

DOI:

10.17188/1309408


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
-0.432 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
6.01 g/cm3

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

Decomposes To
Stable
Band Gap
0.040 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 0 0> <1 0 0> 0.000 86.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.000 43.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.001 183.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.002 183.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.002 216.4
NaCl (mp-22862) <1 1 1> <1 1 1> 0.002 224.8
C (mp-48) <0 0 1> <1 1 1> 0.004 299.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.005 173.1
SiC (mp-7631) <1 1 0> <1 1 0> 0.005 244.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.005 244.8
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.007 306.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.008 346.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.009 43.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.009 61.2
TePb (mp-19717) <1 1 1> <1 1 1> 0.009 74.9
C (mp-66) <1 0 0> <1 0 0> 0.010 216.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.011 74.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.015 302.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.015 74.9
Au (mp-81) <1 0 0> <1 0 0> 0.018 86.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.020 346.2
Al (mp-134) <1 1 0> <1 1 0> 0.020 183.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.020 346.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.027 216.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.028 346.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.035 346.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.042 346.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.052 61.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.055 224.8
TiO2 (mp-390) <0 0 1> <1 1 0> 0.055 306.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.056 299.8
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.057 299.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.057 299.8
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.082 122.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.082 302.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.086 216.4
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.105 183.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.109 299.8
AlN (mp-661) <1 1 0> <1 1 0> 0.113 244.8
AlN (mp-661) <0 0 1> <1 1 0> 0.116 306.0
BN (mp-984) <0 0 1> <1 1 0> 0.119 244.8
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.140 183.6
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.148 302.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.151 346.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.158 43.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.167 74.9
LaF3 (mp-905) <1 0 0> <1 0 0> 0.168 216.4
C (mp-66) <1 1 0> <1 0 0> 0.168 346.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.172 61.2
CdTe (mp-406) <1 1 1> <1 1 1> 0.177 74.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
143 94 94 0 0 0
94 143 94 0 0 0
94 94 143 0 0 0
0 0 0 65 0 0
0 0 0 0 65 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
14.6 -5.8 -5.8 0 0 0
-5.8 14.6 -5.8 0 0 0
-5.8 -5.8 14.6 0 0 0
0 0 0 15.4 0 0
0 0 0 0 15.4 0
0 0 0 0 0 15.4
Shear Modulus GV
49 GPa
Bulk Modulus KV
110 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
110 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
110 GPa
Elastic Anisotropy
1.24
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ga_d Tc_pv
Final Energy/Atom
-6.9446 eV
Corrected Energy
-27.7786 eV
-27.7786 eV = -27.7786 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)