material

Cr3C2

ID:

mp-570112

DOI:

10.17188/1275524


Tags: Chromium carbide (3/2)

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
Non-magnetic
Formation Energy / Atom
-0.079 eV

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

Energy Above Hull / Atom
0.030 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
6.66 g/cm3

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

Decomposes To
Cr3C2
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]
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.008 214.2
C (mp-48) <1 1 0> <0 1 0> 0.009 233.7
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.029 137.7
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.055 207.7
SiC (mp-7631) <1 0 1> <0 0 1> 0.061 285.6
Mg (mp-153) <1 0 0> <0 1 0> 0.063 116.8
TePb (mp-19717) <1 1 0> <0 0 1> 0.064 181.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.065 129.8
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.067 191.4
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.089 266.8
C (mp-48) <0 0 1> <0 1 0> 0.092 194.7
InP (mp-20351) <1 1 0> <1 1 0> 0.098 200.1
GaN (mp-804) <1 0 0> <0 1 0> 0.098 116.8
LiNbO3 (mp-3731) <1 0 0> <0 1 0> 0.118 292.1
BN (mp-984) <0 0 1> <0 1 0> 0.118 175.3
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.122 275.5
LiTaO3 (mp-3666) <1 0 0> <0 1 0> 0.125 292.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.135 191.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.141 129.8
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.142 311.6
GaN (mp-804) <0 0 1> <0 1 0> 0.157 116.8
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.161 155.8
Te2W (mp-22693) <0 1 0> <0 1 0> 0.162 214.2
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.168 227.2
C (mp-66) <1 1 1> <0 1 1> 0.171 357.0
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.176 253.2
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.176 194.7
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.180 253.2
Au (mp-81) <1 0 0> <0 1 0> 0.188 175.3
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.190 357.0
ZnO (mp-2133) <0 0 1> <0 1 1> 0.192 64.9
Bi2Te3 (mp-34202) <0 0 1> <0 1 1> 0.196 259.7
Te2W (mp-22693) <0 0 1> <0 1 0> 0.198 175.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.210 207.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.212 207.7
CsI (mp-614603) <1 0 0> <0 1 0> 0.214 311.6
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.221 194.7
C (mp-66) <1 0 0> <0 1 0> 0.227 253.2
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.229 206.6
CdS (mp-672) <1 0 0> <0 1 0> 0.234 58.4
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.236 266.8
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.243 292.1
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.250 331.1
Ni (mp-23) <1 0 0> <0 1 0> 0.262 97.4
TiO2 (mp-390) <0 0 1> <0 1 1> 0.264 129.8
NdGaO3 (mp-3196) <1 0 0> <0 1 1> 0.267 129.8
GaN (mp-804) <1 1 0> <0 0 1> 0.281 207.7
ZnO (mp-2133) <1 1 1> <0 1 0> 0.287 155.8
Ag (mp-124) <1 0 0> <0 1 0> 0.291 175.3
Ga2O3 (mp-886) <1 1 0> <0 1 1> 0.299 292.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
512 216 209 0 0 0
216 508 188 0 0 0
209 188 534 0 0 0
0 0 0 205 0 0
0 0 0 0 142 0
0 0 0 0 0 97
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.8 -0.7 0 0 0
-0.8 2.5 -0.6 0 0 0
-0.7 -0.6 2.4 0 0 0
0 0 0 4.9 0 0
0 0 0 0 7.1 0
0 0 0 0 0 10.3
Shear Modulus GV
151 GPa
Bulk Modulus KV
309 GPa
Shear Modulus GR
143 GPa
Bulk Modulus KR
309 GPa
Shear Modulus GVRH
147 GPa
Bulk Modulus KVRH
309 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Cr_pv C
Final Energy/Atom
-9.5522 eV
Corrected Energy
-95.5222 eV
-95.5222 eV = -95.5222 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57009

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)