material

AlCrO3
ID:

mvc-13996
DOI:

10.17188/1319015

Material Details

Final Magnetic Moment
0.047 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FiM
Formation Energy / Atom
-2.355 eV

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

Energy Above Hull / Atom
0.553 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
4.10 g/cm3

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

Decomposes To
Cr2O3 + Al2O3
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

Electronic Structure

Band Structure and Density of States

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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
AlN (mp-661) <0 0 1> <0 0 1> 8.8
AlN (mp-661) <1 0 0> <1 0 0> 112.0
AlN (mp-661) <1 0 1> <0 0 1> 166.4
AlN (mp-661) <1 1 0> <0 0 1> 140.1
AlN (mp-661) <1 1 1> <0 0 1> 148.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 210.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 129.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 219.0
GaAs (mp-2534) <1 0 0> <1 0 0> 336.0
GaAs (mp-2534) <1 1 0> <1 0 0> 186.6
GaAs (mp-2534) <1 1 1> <0 0 1> 166.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 280.3
BaF2 (mp-1029) <1 1 0> <0 0 1> 280.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 271.5
GaN (mp-804) <0 0 1> <0 0 1> 8.8
GaN (mp-804) <1 0 0> <1 0 0> 149.3
GaN (mp-804) <1 0 1> <1 0 0> 37.3
GaN (mp-804) <1 1 0> <0 0 1> 87.6
GaN (mp-804) <1 1 1> <0 0 1> 148.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 26.3
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 78.8
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 131.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 271.5
SiO2 (mp-6930) <1 0 0> <0 0 1> 140.1
SiO2 (mp-6930) <1 0 1> <0 0 1> 332.8
SiO2 (mp-6930) <1 1 0> <0 0 1> 140.1
SiO2 (mp-6930) <1 1 1> <1 0 0> 261.3
KCl (mp-23193) <1 0 0> <0 0 1> 280.3
KCl (mp-23193) <1 1 0> <0 0 1> 175.2
KCl (mp-23193) <1 1 1> <0 0 1> 219.0
DyScO3 (mp-31120) <0 1 0> <1 1 0> 129.3
DyScO3 (mp-31120) <0 1 1> <1 1 0> 323.3
DyScO3 (mp-31120) <1 0 1> <1 0 0> 112.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 64.7
DyScO3 (mp-31120) <1 0 0> <1 0 0> 186.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 315.3
InAs (mp-20305) <1 1 0> <0 0 1> 280.3
InAs (mp-20305) <1 0 0> <0 0 1> 280.3
InAs (mp-20305) <1 1 1> <0 0 1> 271.5
ZnSe (mp-1190) <1 1 0> <1 0 0> 186.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 166.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 336.0
KTaO3 (mp-3614) <1 1 0> <1 0 0> 186.6
KTaO3 (mp-3614) <1 0 0> <1 0 1> 191.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 113.9
CdS (mp-672) <0 0 1> <0 0 1> 61.3
CdS (mp-672) <1 0 1> <1 0 1> 191.7
CdS (mp-672) <1 1 0> <0 0 1> 306.5
CdS (mp-672) <1 1 1> <0 0 1> 306.5
CdS (mp-672) <1 0 0> <1 1 1> 261.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
229 272 64 0 0 0
272 229 64 0 0 0
64 64 337 0 0 0
0 0 0 94 0 0
0 0 0 0 94 0
0 0 0 0 0 -21
Compliance Tensor Sij (10-12Pa-1)
-10.6 12.7 -0.4 0 0 -0.0
12.7 -10.6 -0.4 0 0 -0.0
-0.4 -0.4 3.1 0 0 -0.0
0 0 0 10.6 0.0 0
0 0 0 0.0 10.6 0
-0.0 -0.0 -0.0 0 0 -46.6
Shear Modulus GV
60 GPa
Bulk Modulus KV
177 GPa
Shear Modulus GR
-76 GPa
Bulk Modulus KR
175 GPa
Shear Modulus GVRH
-8 GPa
Bulk Modulus KVRH
176 GPa
Elastic Anisotropy
-8.91
Poisson's Ratio
0.52

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlNiO3 (mvc-14043) 0.1484 0.369 3
AlVO3 (mvc-13997) 0.1316 0.323 3
TiAlO3 (mvc-13964) 0.1236 0.258 3
AlFeO3 (mvc-13533) 0.0761 0.429 3
AlCoO3 (mvc-13532) 0.1469 0.256 3
LiFeOF2 (mp-853231) 0.2538 0.051 4
Be3N2 (mp-6977) 0.3557 0.029 2
Zn3N2 (mp-754553) 0.2478 0.010 2
Al2O3 (mp-755483) 0.5027 0.091 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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Cr: 3.7 eV
Pseudopotentials
VASP PAW: Al Cr_pv O
Final Energy/Atom
-7.1800 eV
Corrected Energy
-80.0398 eV
-80.0398 eV = -71.8000 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 4.0260 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations

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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)