material

ScGa2

ID:

mp-11413

DOI:

10.17188/1187809


Tags: Gallium scandium (2/1) - HP, HT

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
-0.544 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.018 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
5.62 g/cm3

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

Decomposes To
ScGa2
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
Cmmm [65]
Hall
-C 2 2
Point Group
mmm
Crystal System
orthorhombic

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]
GaN (mp-804) <1 1 1> <0 1 0> 0.001 274.7
C (mp-48) <1 0 1> <0 1 1> 0.023 219.7
TiO2 (mp-390) <1 0 0> <0 1 0> 0.025 257.5
Te2W (mp-22693) <0 0 1> <1 0 1> 0.025 223.1
BN (mp-984) <1 1 1> <1 1 1> 0.026 305.2
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.027 164.8
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.028 154.5
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.038 137.3
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.055 274.7
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.057 223.2
CsI (mp-614603) <1 0 0> <0 1 0> 0.058 309.0
CdSe (mp-2691) <1 0 0> <0 1 0> 0.058 154.5
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.058 326.2
GaSb (mp-1156) <1 0 0> <0 1 0> 0.059 154.5
LiTaO3 (mp-3666) <1 0 0> <0 1 0> 0.060 291.8
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.064 154.5
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.064 137.3
AlN (mp-661) <1 0 0> <0 1 0> 0.067 171.7
PbSe (mp-2201) <1 0 0> <0 1 0> 0.067 154.5
LiNbO3 (mp-3731) <1 0 0> <0 1 0> 0.067 291.8
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.067 309.0
TePb (mp-19717) <1 0 0> <0 1 0> 0.070 85.8
GaTe (mp-542812) <1 0 1> <0 1 0> 0.075 291.8
SiC (mp-8062) <1 0 0> <0 1 0> 0.078 154.5
TiO2 (mp-390) <1 1 1> <0 1 0> 0.081 326.2
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.081 326.2
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.085 223.1
Ag (mp-124) <1 0 0> <0 1 0> 0.097 17.2
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.097 85.8
Cu (mp-30) <1 0 0> <0 1 0> 0.100 171.7
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.101 154.5
Al2O3 (mp-1143) <1 1 1> <0 1 1> 0.103 109.9
InAs (mp-20305) <1 0 0> <0 1 0> 0.111 154.5
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.112 223.1
TbScO3 (mp-31119) <0 1 1> <0 1 0> 0.119 326.2
Au (mp-81) <1 1 0> <1 0 1> 0.124 74.4
Ag (mp-124) <1 1 1> <0 1 0> 0.128 326.2
GaAs (mp-2534) <1 1 1> <0 1 0> 0.143 171.7
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.144 171.7
Au (mp-81) <1 0 0> <0 1 0> 0.157 17.2
Ge (mp-32) <1 1 1> <0 1 0> 0.157 171.7
Ag (mp-124) <1 1 0> <1 0 1> 0.167 74.4
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.168 85.8
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.170 154.5
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.171 260.9
LiF (mp-1138) <1 1 0> <0 1 0> 0.184 120.2
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.184 326.2
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.188 228.9
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.191 326.2
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.194 257.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
132 49 44 0 0 0
49 127 42 0 0 0
44 42 137 0 0 0
0 0 0 55 0 0
0 0 0 0 58 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
9.3 -2.9 -2.1 0 0 0
-2.9 9.6 -2.1 0 0 0
-2.1 -2.1 8.6 0 0 0
0 0 0 18.2 0 0
0 0 0 0 17.2 0
0 0 0 0 0 16.4
Shear Modulus GV
52 GPa
Bulk Modulus KV
74 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
74 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
74 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ga_d
Final Energy/Atom
-4.6747 eV
Corrected Energy
-28.0482 eV
-28.0482 eV = -28.0482 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103956

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)