material

Sc2GaCu

ID:

mp-862340

DOI:

10.17188/1309420


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
-0.459 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
5.10 g/cm3

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

Decomposes To
Stable
Band Gap
0.017 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]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.000 76.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.001 43.9
CdTe (mp-406) <1 1 0> <1 1 0> 0.001 62.1
CdTe (mp-406) <1 1 1> <1 1 1> 0.001 76.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.002 186.2
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.002 228.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.004 43.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.004 219.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.004 62.1
InSb (mp-20012) <1 1 1> <1 1 1> 0.004 76.0
AlN (mp-661) <0 0 1> <1 1 1> 0.008 76.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.009 43.9
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.012 304.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.012 186.2
GaAs (mp-2534) <1 1 1> <1 1 1> 0.012 228.0
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.013 307.2
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.014 124.1
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.020 307.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.020 351.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.020 307.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.026 219.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.039 351.1
Au (mp-81) <1 0 0> <1 0 0> 0.042 87.8
Al (mp-134) <1 1 0> <1 1 0> 0.045 186.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.045 175.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.047 304.0
Ge (mp-32) <1 1 0> <1 1 0> 0.047 186.2
Ge (mp-32) <1 1 1> <1 1 1> 0.048 228.0
Ni (mp-23) <1 0 0> <1 0 0> 0.049 219.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.053 304.0
C (mp-66) <1 0 0> <1 0 0> 0.055 219.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.060 351.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.060 76.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.061 62.1
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.061 304.0
InP (mp-20351) <1 0 0> <1 0 0> 0.062 175.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.078 351.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.080 219.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.094 186.2
Cu (mp-30) <1 0 0> <1 0 0> 0.095 219.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.095 248.3
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.099 219.4
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.100 307.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.102 186.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.104 43.9
Ag (mp-124) <1 0 0> <1 0 0> 0.105 87.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.117 186.2
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.120 186.2
Cu (mp-30) <1 1 0> <1 0 0> 0.121 351.1
GaSe (mp-1943) <0 0 1> <1 0 0> 0.123 307.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
127 65 65 0 0 -0
65 127 65 -0 0 0
65 65 127 0 -0 0
0 -0 0 59 0 0
0 0 -0 0 59 0
-0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
11.9 -4 -4 0 0 0
-4 11.9 -4 0 0 0
-4 -4 11.9 0 0 0
0 0 0 16.9 0 0
0 0 0 0 16.9 0
0 0 0 0 0 16.9
Shear Modulus GV
48 GPa
Bulk Modulus KV
85 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
85 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
85 GPa
Elastic Anisotropy
0.50
Poisson's Ratio
0.27

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 Cu_pv
Final Energy/Atom
-5.4070 eV
Corrected Energy
-21.6281 eV
-21.6281 eV = -21.6281 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)