material

ScGa2

ID:

mp-11412

DOI:

10.17188/1187808


Tags: Gallium scandium (2/1)

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
-0.562 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
5.62 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Imma [74]
Hall
-I 2b 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]
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.004 82.0
Mg (mp-153) <0 0 1> <0 1 0> 0.007 131.6
Au (mp-81) <1 1 1> <1 1 1> 0.017 272.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.017 218.6
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.021 131.6
WS2 (mp-224) <0 0 1> <0 1 0> 0.021 131.6
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.028 362.0
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.030 98.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 1 1> 0.046 213.8
Ag (mp-124) <1 1 1> <1 1 1> 0.046 272.1
C (mp-48) <1 1 0> <0 0 1> 0.048 300.5
GaN (mp-804) <1 1 1> <0 0 1> 0.050 245.9
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.052 131.6
TePb (mp-19717) <1 1 0> <0 0 1> 0.057 245.9
Ni (mp-23) <1 1 0> <0 0 1> 0.057 191.2
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.057 297.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.058 218.6
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.062 131.6
Fe2O3 (mp-24972) <1 0 1> <0 1 1> 0.063 299.4
GaTe (mp-542812) <1 0 1> <0 1 0> 0.065 98.7
GaSe (mp-1943) <0 0 1> <1 0 1> 0.066 178.6
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.075 317.3
Si (mp-149) <1 1 1> <1 1 0> 0.076 311.5
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.078 311.5
InP (mp-20351) <1 1 0> <0 1 1> 0.080 299.4
Al2O3 (mp-1143) <1 1 0> <0 0 1> 0.083 109.3
Ag (mp-124) <1 0 0> <0 1 1> 0.091 85.5
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.092 59.5
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.093 62.3
BN (mp-984) <0 0 1> <1 0 0> 0.099 211.6
GaTe (mp-542812) <1 0 -1> <0 1 0> 0.101 230.3
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.102 249.2
Mg (mp-153) <1 1 0> <0 1 0> 0.106 263.2
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.108 186.9
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.108 131.6
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.114 164.5
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.117 164.5
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.118 59.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.125 311.5
GaSe (mp-1943) <1 1 0> <1 0 1> 0.125 119.1
GaP (mp-2490) <1 1 1> <1 1 0> 0.131 311.5
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.132 263.2
Au (mp-81) <1 1 0> <0 1 0> 0.137 98.7
Al2O3 (mp-1143) <1 1 1> <0 0 1> 0.141 109.3
CsI (mp-614603) <1 1 0> <0 1 0> 0.142 263.2
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.142 62.3
CdS (mp-672) <1 1 0> <0 0 1> 0.150 300.5
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.153 178.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.158 264.5
CsI (mp-614603) <1 0 0> <1 1 0> 0.159 62.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
135 35 62 0 0 0
35 128 65 0 0 0
62 65 141 0 0 0
0 0 0 42 0 0
0 0 0 0 62 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
9.3 -0.6 -3.8 0 0 0
-0.6 10.3 -4.5 0 0 0
-3.8 -4.5 10.8 0 0 0
0 0 0 23.9 0 0
0 0 0 0 16 0
0 0 0 0 0 18
Shear Modulus GV
48 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
80 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
84
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ga_d
Final Energy/Atom
-4.6927 eV
Corrected Energy
-28.1563 eV
-28.1563 eV = -28.1563 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103955

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)