material

GaCo

ID:

mp-1121

DOI:

10.17188/1187637


Tags: Cobalt gallium (1/1)

Material Details

Final Magnetic Moment
0.002 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
-0.279 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
8.90 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
Ge (mp-32) <1 0 0> <1 0 0> 0.002 33.3
Ge (mp-32) <1 1 0> <1 1 0> 0.003 47.1
Ge (mp-32) <1 1 1> <1 1 1> 0.003 57.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.004 16.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.004 23.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.004 129.4
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.006 232.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.007 66.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.008 94.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.008 94.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.011 70.6
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.012 266.2
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.014 174.7
Mg (mp-153) <1 1 1> <1 0 0> 0.015 241.2
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.027 100.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.027 129.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.027 33.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.030 47.1
GaAs (mp-2534) <1 1 1> <1 1 1> 0.031 57.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.038 57.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.040 94.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.045 57.6
InSb (mp-20012) <1 1 1> <1 1 1> 0.053 230.5
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.056 258.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.056 33.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.062 47.1
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.064 57.6
CdTe (mp-406) <1 1 1> <1 1 1> 0.071 230.5
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.078 266.2
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.079 149.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.080 105.9
ZnO (mp-2133) <0 0 1> <1 1 0> 0.082 47.1
SiC (mp-11714) <1 1 1> <1 1 1> 0.092 331.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.098 108.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.100 129.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.109 149.7
SiC (mp-8062) <1 1 1> <1 1 1> 0.110 100.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.121 258.8
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.123 174.7
CdS (mp-672) <1 0 1> <1 1 0> 0.124 164.7
CdS (mp-672) <1 1 1> <1 0 0> 0.125 208.0
GaN (mp-804) <1 0 0> <1 1 0> 0.126 200.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.130 133.1
KP(HO2)2 (mp-23959) <0 1 0> <1 1 1> 0.141 230.5
C (mp-48) <1 0 0> <1 0 0> 0.143 191.3
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.143 211.7
C (mp-66) <1 1 1> <1 0 0> 0.144 174.7
Ni (mp-23) <1 1 0> <1 1 0> 0.144 35.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.149 241.2
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.157 191.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
221 153 153 0 0 0
153 221 153 0 0 0
153 153 221 0 0 0
0 0 0 105 0 0
0 0 0 0 105 0
0 0 0 0 0 105
Compliance Tensor Sij (10-12Pa-1)
10.6 -4.3 -4.3 0 0 0
-4.3 10.6 -4.3 0 0 0
-4.3 -4.3 10.6 0 0 0
0 0 0 9.5 0 0
0 0 0 0 9.5 0
0 0 0 0 0 9.5
Shear Modulus GV
77 GPa
Bulk Modulus KV
176 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
176 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
176 GPa
Elastic Anisotropy
1.75
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Co Ga_d
Final Energy/Atom
-5.3499 eV
Corrected Energy
-10.6999 eV
-10.6999 eV = -10.6999 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 623050
  • 623053
  • 603022
  • 623057
  • 657494
  • 102423

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)