material

AlCrO3

ID:

mvc-15604

DOI:

10.17188/1319509


Material Details

Final Magnetic Moment
-2.726 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
-1.558 eV

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

Energy Above Hull / Atom
1.338 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
3.86 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 74.8
LaAlO3 (mp-2920) <1 1 1> <1 1 1> 124.6
AlN (mp-661) <1 0 0> <1 0 1> 143.1
CeO2 (mp-20194) <1 1 1> <1 0 0> 256.7
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 100.8
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 141.2
LaAlO3 (mp-2920) <1 1 0> <1 0 1> 122.6
GaAs (mp-2534) <1 0 0> <1 0 0> 128.3
AlN (mp-661) <0 0 1> <1 1 0> 100.8
AlN (mp-661) <1 0 1> <1 0 1> 184.0
AlN (mp-661) <1 1 0> <1 1 0> 80.7
AlN (mp-661) <1 1 1> <1 1 1> 199.4
BaF2 (mp-1029) <1 1 0> <1 0 1> 163.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 29.3
CeO2 (mp-20194) <1 1 0> <1 0 1> 40.9
GaN (mp-804) <1 0 0> <1 0 1> 102.2
GaN (mp-804) <1 1 1> <1 1 0> 60.5
GaAs (mp-2534) <1 1 0> <1 1 0> 181.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 190.4
SiO2 (mp-6930) <0 0 1> <1 0 0> 270.9
SiO2 (mp-6930) <1 0 0> <1 1 0> 80.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 161.3
GaN (mp-804) <0 0 1> <0 0 1> 43.9
GaN (mp-804) <1 0 1> <1 0 0> 213.9
GaN (mp-804) <1 1 0> <1 0 1> 61.3
KCl (mp-23193) <1 1 0> <1 0 1> 224.8
SiO2 (mp-6930) <1 0 1> <1 1 1> 174.5
SiO2 (mp-6930) <1 1 0> <1 1 0> 141.2
DyScO3 (mp-31120) <0 1 0> <1 1 0> 181.5
DyScO3 (mp-31120) <0 1 1> <1 0 1> 102.2
DyScO3 (mp-31120) <1 0 0> <1 1 0> 181.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 128.3
KCl (mp-23193) <1 0 0> <1 1 1> 124.6
InAs (mp-20305) <1 0 0> <0 0 1> 73.2
InAs (mp-20305) <1 1 0> <1 1 0> 161.3
InAs (mp-20305) <1 1 1> <1 1 0> 322.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 60.5
DyScO3 (mp-31120) <1 0 1> <1 0 0> 213.9
DyScO3 (mp-31120) <1 1 1> <0 0 1> 278.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 128.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 181.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 128.3
ZnSe (mp-1190) <1 1 1> <1 1 0> 342.8
CdS (mp-672) <1 0 0> <1 1 1> 249.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 181.5
LiF (mp-1138) <1 0 0> <0 0 1> 131.8
LiF (mp-1138) <1 1 1> <1 0 0> 299.5
CdS (mp-672) <0 0 1> <1 1 0> 80.7
CdS (mp-672) <1 0 1> <1 0 1> 224.8
CdS (mp-672) <1 1 0> <1 0 0> 256.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-310 -553 -553 -0 0 0
-553 -332 -573 -0 0 0
-553 -573 -332 -0 0 0
-0 -0 -0 52 0 0
0 0 0 0 50 0
0 0 0 0 0 50
Compliance Tensor Sij (10-12Pa-1)
2.7 -1.7 -1.7 0 0 0
-1.7 2.5 -1.6 0 0 0
-1.7 -1.6 2.5 0 0 0
0 0 0 19.2 0 0
0 0 0 0 19.9 0
0 0 0 0 0 19.9
Shear Modulus GV
78 GPa
Bulk Modulus KV
-481 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
-482 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
-482 GPa
Elastic Anisotropy
0.89
Poisson's Ratio
0.58

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YCoO3 (mvc-11732) 0.0565 0.248 3
YVO3 (mvc-11730) 0.0507 0.354 3
SrTcO3 (mp-12631) 0.0741 0.007 3
GdCoO3 (mp-24863) 0.0526 0.180 3
CuNF3 (mp-1080799) 0.0774 0.756 3
Sr2FeMoO6 (mp-1079934) 0.0846 0.037 4
Sr2TiMnO6 (mp-1099881) 0.0780 0.009 4
KNa(WO3)2 (mp-1076224) 0.0812 0.063 4
KNa(MoO3)2 (mp-1076831) 0.0773 0.103 4
Sr3Ca(FeO3)4 (mp-1076424) 0.0836 0.015 4
Fe2O3 (mp-1068212) 0.0983 0.838 2
La2O3 (mp-33032) 0.1085 0.900 2
Fe4P (mp-20885) 0.1053 0.697 2
Ni4O (mp-1094082) 0.1085 1.508 2
Ni4N (mp-1094090) 0.1085 0.074 2
Sr3CaTi3MnO12 (mp-1099703) 0.0657 0.027 5
Sr3CaTiMn3O12 (mp-1099855) 0.0740 0.049 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0881 0.021 5
Sr3CaTi2Mn2O12 (mp-1076138) 0.0745 0.033 5
Sr6Ca2Mn3Fe5O24 (mp-1077670) 0.0852 0.036 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.6705 0.036 6
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
-6.3724 eV
Corrected Energy
-35.9821 eV
-35.9821 eV = -31.8622 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction) - 2.0130 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)