material

Cr2GeC

ID:

mp-19821

DOI:

10.17188/1195019


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

Material Details

Final Magnetic Moment
-0.424 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
-0.083 eV

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

Energy Above Hull / Atom
0.007 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
6.96 g/cm3

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

Decomposes To
Cr3C2 + Cr3Ge + Ge
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
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]
PbSe (mp-2201) <1 1 1> <0 0 1> 0.001 67.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.001 67.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.009 164.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.009 67.1
Ge (mp-32) <1 1 1> <0 0 1> 0.014 231.1
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.017 260.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.020 186.3
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.022 223.6
Ag (mp-124) <1 1 1> <0 0 1> 0.026 29.8
BN (mp-984) <1 1 1> <0 0 1> 0.027 238.5
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.029 193.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.035 52.2
Si (mp-149) <1 1 1> <0 0 1> 0.041 52.2
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.046 290.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.047 52.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.055 320.5
GaAs (mp-2534) <1 1 1> <0 0 1> 0.059 231.1
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.060 275.8
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.065 70.5
SiC (mp-8062) <1 1 0> <1 0 1> 0.070 108.1
AlN (mp-661) <1 0 0> <1 0 0> 0.072 141.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.075 176.3
WS2 (mp-224) <1 0 1> <0 0 1> 0.082 186.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.083 52.2
C (mp-66) <1 1 1> <0 0 1> 0.085 22.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.089 231.1
InP (mp-20351) <1 1 1> <0 0 1> 0.090 186.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.091 223.6
Au (mp-81) <1 1 1> <0 0 1> 0.096 29.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.103 231.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.104 22.4
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.106 70.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.110 141.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.112 231.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.119 96.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.123 67.1
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.126 320.5
Te2W (mp-22693) <0 1 0> <0 0 1> 0.131 268.3
Cu (mp-30) <1 1 1> <0 0 1> 0.139 22.4
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.140 105.8
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.142 290.7
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.143 324.4
BN (mp-984) <1 1 0> <0 0 1> 0.143 67.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.145 67.1
Ge(Bi3O5)4 (mp-23352) <1 1 0> <0 0 1> 0.155 149.1
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.156 193.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.161 89.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.162 52.2
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.162 201.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.163 186.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
315 150 136 0 0 0
150 315 136 0 0 0
136 136 345 0 0 0
0 0 0 72 0 0
0 0 0 0 72 0
0 0 0 0 0 82
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.6 -1.1 0 0 0
-1.6 4.4 -1.1 0 0 0
-1.1 -1.1 3.8 0 0 0
0 0 0 13.8 0 0
0 0 0 0 13.8 0
0 0 0 0 0 12.1
Shear Modulus GV
82 GPa
Bulk Modulus KV
202 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
202 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
202 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ti2GeC (mp-9958) 0.1581 0.000 3
V2GeC (mp-9957) 0.1502 0.000 3
Cr2GeC (mp-922991) 0.0086 0.007 3
Gd2CI (mp-28724) 0.2117 0.000 3
Cr2SiC (mp-1078494) 0.1490 0.117 3
AlCl3 (mp-25470) 0.7324 0.910 2
Co3H (mp-1025425) 0.7114 0.000 2
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 Ge_d C
Final Energy/Atom
-8.3632 eV
Corrected Energy
-66.9054 eV
-66.9054 eV = -66.9054 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 184643
  • 76802
  • 166030
Submitted by
User remarks:
  • High pressure experimental phase
  • Chromium germanium 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)