material

AlCrCo2

ID:

mp-10883

DOI:

10.17188/1187424


Tags: Aluminium cobalt chromium (1/2/1)

Material Details

Final Magnetic Moment
2.997 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.232 eV

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

Energy Above Hull / Atom
0.070 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
7.02 g/cm3

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

Decomposes To
AlCo + 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

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]
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 130.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 163.0
BN (mp-984) <0 0 1> <1 1 1> 0.000 169.4
Al (mp-134) <1 0 0> <1 0 0> 0.001 32.6
Al (mp-134) <1 1 0> <1 1 0> 0.001 46.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.002 260.8
Cu (mp-30) <1 0 0> <1 0 0> 0.007 65.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.008 32.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.009 46.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.011 163.0
AlN (mp-661) <1 0 1> <1 0 0> 0.015 195.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.031 32.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.034 46.1
NaCl (mp-22862) <1 1 1> <1 1 1> 0.035 56.5
Ni (mp-23) <1 1 0> <1 1 0> 0.040 138.3
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.041 322.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.041 293.4
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.042 225.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.057 184.4
TePb (mp-19717) <1 1 1> <1 1 1> 0.059 225.8
C (mp-48) <1 0 1> <1 0 0> 0.060 260.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.063 225.8
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.069 260.8
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.069 322.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.069 184.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.072 225.8
Al (mp-134) <1 1 1> <1 0 0> 0.088 228.2
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.091 46.1
CdS (mp-672) <1 1 1> <1 0 0> 0.093 260.8
AlN (mp-661) <1 0 0> <1 1 1> 0.093 282.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.102 225.8
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.104 46.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.106 32.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.107 184.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.110 169.4
CdTe (mp-406) <1 1 1> <1 1 1> 0.111 225.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.112 169.4
C (mp-48) <0 0 1> <1 1 0> 0.113 184.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.117 46.1
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.121 56.5
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.123 46.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.134 184.4
InSb (mp-20012) <1 1 1> <1 1 1> 0.138 225.8
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.140 338.8
ZnO (mp-2133) <1 0 1> <1 1 1> 0.141 338.8
LiF (mp-1138) <1 1 1> <1 0 0> 0.146 228.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.156 225.8
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.160 228.2
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.160 228.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.163 32.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
269 170 170 0 0 0
170 269 170 0 0 0
170 170 269 0 0 0
0 0 0 143 0 0
0 0 0 0 143 0
0 0 0 0 0 143
Compliance Tensor Sij (10-12Pa-1)
7.3 -2.8 -2.8 0 0 0
-2.8 7.3 -2.8 0 0 0
-2.8 -2.8 7.3 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Shear Modulus GV
105 GPa
Bulk Modulus KV
203 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
203 GPa
Shear Modulus GVRH
93 GPa
Bulk Modulus KVRH
203 GPa
Elastic Anisotropy
1.50
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Cr_pv Co
Final Energy/Atom
-7.1334 eV
Corrected Energy
-28.5336 eV
-28.5336 eV = -28.5336 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57600

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)