material

ScGa

ID:

mp-11411

DOI:

10.17188/1187807


Tags: Gallium scandium (1/1) Scandium gallide (1/1)

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
-0.603 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
4.71 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
Cmcm [63]
Hall
-C 2c 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]
SiC (mp-11714) <1 1 1> <0 0 1> 0.011 165.4
GaP (mp-2490) <1 1 1> <0 1 0> 0.011 157.6
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.013 252.2
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.014 157.6
GaN (mp-804) <1 0 1> <0 1 0> 0.015 268.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.019 172.7
CdS (mp-672) <1 1 0> <0 1 0> 0.020 299.5
Au (mp-81) <1 1 1> <1 0 0> 0.033 120.6
AlN (mp-661) <0 0 1> <0 1 0> 0.045 126.1
LaF3 (mp-905) <1 0 0> <0 1 0> 0.049 268.0
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.051 378.3
Ag (mp-124) <1 1 1> <1 0 0> 0.057 120.6
Mg (mp-153) <1 1 1> <0 1 0> 0.058 299.5
DyScO3 (mp-31120) <1 1 0> <0 1 0> 0.063 63.1
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.070 173.0
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.081 281.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.086 86.3
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.092 268.0
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.093 252.2
InP (mp-20351) <1 0 0> <0 1 0> 0.095 141.9
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.103 315.3
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.103 299.5
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.106 94.6
Ge (mp-32) <1 0 0> <0 0 1> 0.106 165.4
LaF3 (mp-905) <1 0 1> <1 0 0> 0.107 281.3
LiF (mp-1138) <1 1 0> <0 1 0> 0.109 47.3
Ge (mp-32) <1 1 1> <0 1 0> 0.110 283.7
TbScO3 (mp-31119) <1 1 0> <0 1 0> 0.112 63.1
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.113 268.0
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.113 126.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.116 82.7
Si (mp-149) <1 1 0> <0 1 0> 0.116 126.1
Si (mp-149) <1 0 0> <0 1 0> 0.116 268.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.117 165.4
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.118 230.7
SiC (mp-7631) <0 0 1> <0 1 0> 0.119 126.1
GaN (mp-804) <0 0 1> <1 1 0> 0.120 215.9
Mg (mp-153) <1 0 1> <0 1 0> 0.125 268.0
SiC (mp-11714) <0 0 1> <0 1 0> 0.128 126.1
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.128 268.0
CdS (mp-672) <1 0 1> <0 0 1> 0.130 289.5
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.132 63.1
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.132 206.8
Si (mp-149) <1 1 1> <0 1 0> 0.133 157.6
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.134 165.4
SiC (mp-8062) <1 0 0> <0 1 0> 0.138 252.2
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.140 157.6
Cu (mp-30) <1 0 0> <0 0 1> 0.143 206.8
C (mp-48) <1 0 1> <0 1 1> 0.143 177.1
CdS (mp-672) <1 0 0> <0 1 0> 0.144 173.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
98 40 73 0 0 0
40 169 38 0 0 0
73 38 119 0 0 0
0 0 0 41 0 0
0 0 0 0 81 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
19.4 -2.1 -11.2 0 0 0
-2.1 6.6 -0.8 0 0 0
-11.2 -0.8 15.5 0 0 0
0 0 0 24.3 0 0
0 0 0 0 12.3 0
0 0 0 0 0 26.1
Shear Modulus GV
48 GPa
Bulk Modulus KV
76 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
75 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
76 GPa
Elastic Anisotropy
1.56
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ga_d
Final Energy/Atom
-5.2839 eV
Corrected Energy
-21.1356 eV
-21.1356 eV = -21.1356 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103954
  • 635334

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)