material

CrGaCo2
ID:

mp-567981
DOI:

10.17188/1274162

Tags: Cobalt chromium gallium (2/1/1)

Material Details

Final Magnetic Moment
3.014 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-0.119 eV

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

Energy Above Hull / Atom
0.022 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
8.48 g/cm3

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

Decomposes To
GaCo + Cr + Co
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 102318 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
Ni (mp-23) <1 1 0> <1 1 0> 0.001 139.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.003 163.9
Cu (mp-30) <1 0 0> <1 0 0> 0.005 65.6
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.008 227.1
AlN (mp-661) <1 0 1> <1 0 0> 0.009 196.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.012 262.3
Al (mp-134) <1 0 0> <1 0 0> 0.017 32.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.019 229.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.019 229.5
Al (mp-134) <1 1 0> <1 1 0> 0.020 46.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.021 163.9
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.022 227.1
BN (mp-984) <0 0 1> <1 1 1> 0.024 170.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.025 185.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.025 131.1
CdTe (mp-406) <1 1 1> <1 1 1> 0.026 227.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.026 32.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.030 46.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.031 56.8
InSb (mp-20012) <1 1 0> <1 1 0> 0.038 185.4
InSb (mp-20012) <1 1 1> <1 1 1> 0.039 227.1
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.039 324.5
LiF (mp-1138) <1 1 1> <1 0 0> 0.050 229.5
AlN (mp-661) <0 0 1> <1 1 1> 0.053 227.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.057 32.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.059 32.8
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.064 185.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.064 46.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.066 46.4
GaAs (mp-2534) <1 1 1> <1 1 1> 0.066 56.8
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.077 46.4
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.079 262.3
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.081 229.5
C (mp-48) <0 0 1> <1 1 0> 0.091 185.4
SiC (mp-11714) <0 0 1> <1 1 0> 0.100 231.8
CdS (mp-672) <1 1 1> <1 0 0> 0.102 262.3
SiC (mp-7631) <0 0 1> <1 1 0> 0.104 231.8
AlN (mp-661) <1 0 0> <1 1 1> 0.106 283.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.107 32.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.120 46.4
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.120 46.4
C (mp-48) <1 0 1> <1 0 0> 0.123 262.3
NaCl (mp-22862) <1 1 1> <1 1 1> 0.125 56.8
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.125 295.0
Ge (mp-32) <1 0 0> <1 0 0> 0.131 32.8
Ge (mp-32) <1 1 0> <1 1 0> 0.147 46.4
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.149 46.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.150 278.2
Ge (mp-32) <1 1 1> <1 1 1> 0.153 56.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.159 185.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
245 175 175 0 0 0
175 245 175 0 0 0
175 175 245 0 0 0
0 0 0 137 0 0
0 0 0 0 137 0
0 0 0 0 0 137
Compliance Tensor Sij (10-12Pa-1)
10.2 -4.3 -4.3 0 0 0
-4.3 10.2 -4.3 0 0 0
-4.3 -4.3 10.2 0 0 0
0 0 0 7.3 0 0
0 0 0 0 7.3 0
0 0 0 0 0 7.3
Shear Modulus GV
96 GPa
Bulk Modulus KV
198 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
198 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
198 GPa
Elastic Anisotropy
2.68
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2BiAu (mp-567076) 0.0000 0.020 3
TmInAg2 (mp-569440) 0.0000 0.000 3
NdInAu2 (mp-568139) 0.0000 0.000 3
CsK2Sb (mp-581024) 0.0000 0.000 3
SmInAg2 (mp-568719) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.088 4
LiMgSbPt (mp-571584) 0.0000 0.086 4
LiMgSbPd (mp-10179) 0.0000 0.096 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
K3Bi (mp-568516) 0.0000 0.022 2
MnS (mp-556853) 0.0000 0.501 2
YCd3 (mp-571059) 0.0000 0.020 2
Rb3Sb (mp-33018) 0.0000 0.032 2
Br3N (mp-36891) 0.0000 1.873 2
Br (mp-673171) 0.0000 0.630 1
Ti (mp-73) 0.0000 0.112 1
I (mp-684663) 0.0000 0.469 1
Zr (mp-41) 0.0000 0.075 1
Cr (mp-90) 0.0000 0.000 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cr_pv Ga_d Co
Final Energy/Atom
-6.8432 eV
Corrected Energy
-27.3726 eV
Uncorrected energy = -27.3726 eV Corrected energy = -27.3726 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 102318
Submitted by
User remarks:
  • Cobalt chromium gallium (2/1/1)

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)