material

AlCr2C
ID:

mp-9956
DOI:

10.17188/1317056

Tags: High pressure experimental phase Chromium aluminum carbide (2/1/1) Chromium aluminium 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
Non-magnetic
Formation Energy / Atom
-0.180 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
5.34 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

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]
SiC (mp-8062) <1 1 1> <0 0 1> 0.001 133.0
C (mp-48) <1 0 0> <0 0 1> 0.008 77.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.011 28.0
C (mp-48) <0 0 1> <0 0 1> 0.014 21.0
Cu (mp-30) <1 1 1> <0 0 1> 0.014 91.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.018 91.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.020 28.0
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.021 187.7
Au (mp-81) <1 1 1> <0 0 1> 0.032 91.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.033 144.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.054 112.0
Al (mp-134) <1 1 1> <0 0 1> 0.065 28.0
PbS (mp-21276) <1 1 1> <0 0 1> 0.065 63.0
C (mp-48) <1 1 1> <0 0 1> 0.073 238.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.073 72.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.074 216.8
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.078 266.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.084 133.0
Mg (mp-153) <1 1 1> <0 0 1> 0.089 210.0
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.100 196.0
Ag (mp-124) <1 1 1> <0 0 1> 0.103 91.0
C (mp-48) <1 0 1> <0 0 1> 0.124 161.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.127 245.0
ZnO (mp-2133) <1 0 1> <0 0 1> 0.136 119.0
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.138 245.0
Ge (mp-32) <1 1 1> <0 0 1> 0.149 175.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.161 175.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.173 224.0
Ni (mp-23) <1 1 1> <0 0 1> 0.175 21.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.182 280.0
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.188 252.9
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.190 287.0
TiO2 (mp-390) <1 0 0> <0 0 1> 0.191 112.0
InP (mp-20351) <1 1 0> <1 1 1> 0.195 251.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.201 147.0
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.204 140.0
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.207 224.0
GaAs (mp-2534) <1 1 0> <0 0 1> 0.209 140.0
TePb (mp-19717) <1 1 0> <0 0 1> 0.217 245.0
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.227 105.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.241 112.0
Ge (mp-32) <1 1 0> <0 0 1> 0.241 140.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.257 175.0
CdS (mp-672) <1 0 0> <0 0 1> 0.296 231.0
PbS (mp-21276) <1 1 0> <1 1 1> 0.310 251.9
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.311 105.0
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.317 280.0
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.321 301.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.329 217.0
GaN (mp-804) <1 1 1> <0 0 1> 0.334 210.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
365 81 113 0 0 0
81 365 113 0 0 0
113 113 359 0 0 0
0 0 0 134 0 0
0 0 0 0 134 0
0 0 0 0 0 142
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.4 -0.8 0 0 0
-0.4 3.1 -0.8 0 0 0
-0.8 -0.8 3.3 0 0 0
0 0 0 7.5 0 0
0 0 0 0 7.5 0
0 0 0 0 0 7.1
Shear Modulus GV
134 GPa
Bulk Modulus KV
189 GPa
Shear Modulus GR
133 GPa
Bulk Modulus KR
189 GPa
Shear Modulus GVRH
134 GPa
Bulk Modulus KVRH
189 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sc2GaC (mp-16733) 0.0300 0.057 3
Ti2AlC (mp-12990) 0.0484 0.000 3
Ti2AlN (mp-4978) 0.0776 0.000 3
AlV2C (mp-1025497) 0.0330 0.000 3
Zr2InN (mp-1084767) 0.0228 0.000 3
Co3H (mp-1025425) 0.3091 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: C Al Cr_pv
Final Energy/Atom
-8.2417 eV
Corrected Energy
-65.9334 eV
-65.9334 eV = -65.9334 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 42918
  • 606181
Submitted by
User remarks:
  • High pressure experimental phase
  • Chromium aluminum 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)