material

Cr2GaC

ID:

mp-20197

DOI:

10.17188/1195337


Tags: High pressure experimental phase Chromium gallium carbide (2/1/1) Chromium gallium carbide(2/1/1)

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
FM
Formation Energy / Atom
-0.136 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
6.89 g/cm3

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

Decomposes To
Stable
Band Gap
0.014 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material

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]
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.002 192.9
Ni (mp-23) <1 0 0> <0 0 1> 0.009 135.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.014 228.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.016 135.8
Ni (mp-23) <1 1 1> <0 0 1> 0.023 21.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.025 28.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.026 28.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.028 178.7
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.046 228.7
Al (mp-134) <1 0 0> <0 0 1> 0.046 114.3
CdTe (mp-406) <1 0 0> <0 0 1> 0.057 350.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.059 50.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.064 114.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.065 350.2
SiC (mp-11714) <1 0 0> <0 0 1> 0.068 250.1
AlN (mp-661) <1 0 0> <1 1 0> 0.070 62.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.073 214.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.074 28.6
GaN (mp-804) <1 1 1> <0 0 1> 0.076 214.4
SiC (mp-11714) <1 0 1> <0 0 1> 0.077 228.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.088 221.5
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.088 114.3
NaCl (mp-22862) <1 0 0> <0 0 1> 0.091 228.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.091 92.9
Al (mp-134) <1 1 1> <0 0 1> 0.091 28.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.093 250.1
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.094 321.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.103 278.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.107 228.7
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.120 293.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.123 92.9
CdS (mp-672) <1 0 1> <0 0 1> 0.124 264.4
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.129 85.8
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.129 278.7
Mg (mp-153) <1 1 1> <0 0 1> 0.132 214.4
PbS (mp-21276) <1 1 0> <1 0 1> 0.138 256.9
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.144 221.5
GaAs (mp-2534) <1 0 0> <0 0 1> 0.148 228.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.162 228.7
TiO2 (mp-390) <1 0 1> <1 1 1> 0.163 313.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.165 28.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.171 92.9
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.176 278.7
C (mp-48) <0 0 1> <0 0 1> 0.184 21.4
InSb (mp-20012) <1 1 0> <0 0 1> 0.189 250.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.192 28.6
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.194 114.3
CdTe (mp-406) <1 1 0> <0 0 1> 0.198 250.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.204 92.9
WS2 (mp-224) <1 0 0> <1 0 0> 0.212 180.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
318 76 126 0 0 0
76 318 126 0 0 0
126 126 338 0 0 0
0 0 0 123 0 0
0 0 0 0 123 0
0 0 0 0 0 121
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.4 -1.2 0 0 0
-0.4 3.7 -1.2 0 0 0
-1.2 -1.2 3.9 0 0 0
0 0 0 8.1 0 0
0 0 0 0 8.1 0
0 0 0 0 0 8.3
Shear Modulus GV
117 GPa
Bulk Modulus KV
181 GPa
Shear Modulus GR
115 GPa
Bulk Modulus KR
179 GPa
Shear Modulus GVRH
116 GPa
Bulk Modulus KVRH
180 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CdI2 (mp-582619) 0.6885 0.119 2
Cd13I28 (mp-703595) 0.7350 0.033 2
Co3H (mp-1025425) 0.4556 0.000 2
AlCl3 (mp-25470) 0.6944 0.910 2
Zr2AlC (mp-3886) 0.0600 0.012 3
Zr2SnC (mp-4613) 0.0203 0.000 3
Ti2GaC (mp-12537) 0.0097 0.000 3
Hf2SnC (mp-4893) 0.0178 0.000 3
Ti2GaN (mp-1025550) 0.0600 0.000 3
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: C Cr_pv Ga_d
Final Energy/Atom
-8.0198 eV
Corrected Energy
-64.1586 eV
-64.1586 eV = -64.1586 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 419116
  • 76801
Submitted by
User remarks:
  • High pressure experimental phase
  • Chromium gallium carbide(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)