material

AlCrO4

ID:

mp-770002

DOI:

10.17188/1299381


Material Details

Final Magnetic Moment
1.000 μB

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

Magnetic Ordering
Ferri
Formation Energy / Atom
-2.398 eV

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

Energy Above Hull / Atom
0.082 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
Cr5O12 + Al2O3 + O2
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
Cmmm [65]
Hall
-C 2 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.016 326.2
LiF (mp-1138) <1 1 1> <0 1 0> 0.037 145.0
SiO2 (mp-6930) <1 0 1> <0 1 1> 0.039 175.3
CdS (mp-672) <1 1 1> <1 0 0> 0.063 259.8
GaSe (mp-1943) <0 0 1> <0 1 0> 0.071 289.9
Cu (mp-30) <1 1 1> <1 1 0> 0.075 181.6
GaN (mp-804) <0 0 1> <1 0 0> 0.086 222.7
SiC (mp-7631) <1 1 0> <0 1 0> 0.092 163.1
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.096 326.2
LaF3 (mp-905) <0 0 1> <0 0 1> 0.098 319.1
ZrO2 (mp-2858) <1 1 1> <0 1 0> 0.099 253.7
SiC (mp-8062) <1 1 0> <0 1 0> 0.099 54.4
CdSe (mp-2691) <1 1 0> <0 1 0> 0.105 54.4
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.117 54.4
Cu (mp-30) <1 1 0> <0 1 1> 0.118 219.1
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.118 285.3
GaSb (mp-1156) <1 1 0> <0 1 0> 0.120 54.4
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.125 163.1
InAs (mp-20305) <1 1 0> <0 1 0> 0.127 54.4
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.130 259.4
SiC (mp-11714) <1 0 0> <0 1 0> 0.130 126.9
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.133 285.3
CdS (mp-672) <1 1 0> <0 1 0> 0.135 199.3
SiC (mp-11714) <1 0 1> <0 1 1> 0.139 131.4
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.139 129.9
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.141 181.6
PbS (mp-21276) <1 1 0> <0 1 0> 0.142 308.1
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.142 308.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.144 259.8
PbSe (mp-2201) <1 1 0> <0 1 0> 0.148 54.4
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.154 176.0
DyScO3 (mp-31120) <1 1 1> <1 1 0> 0.172 285.3
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.175 155.6
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.180 326.2
Ga2O3 (mp-886) <1 1 0> <0 1 0> 0.182 72.5
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.186 181.6
BN (mp-984) <1 1 0> <0 0 1> 0.187 199.5
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.188 311.3
Te2W (mp-22693) <0 1 0> <0 1 1> 0.189 219.1
C (mp-48) <0 0 1> <0 0 1> 0.192 79.8
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.209 219.1
TePb (mp-19717) <1 0 0> <1 1 0> 0.214 129.7
MoS2 (mp-1434) <1 0 1> <0 1 0> 0.215 271.8
CsI (mp-614603) <1 0 0> <1 1 0> 0.216 311.3
BN (mp-984) <0 0 1> <1 0 0> 0.218 129.9
Te2Mo (mp-602) <1 0 1> <0 1 1> 0.222 219.1
Ag (mp-124) <1 1 0> <0 1 0> 0.223 72.5
GaSe (mp-1943) <1 0 1> <1 1 0> 0.233 207.5
Ag (mp-124) <1 0 0> <1 1 0> 0.234 51.9
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.235 129.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
463 32 85 0 0 0
32 342 129 0 0 0
85 129 416 0 0 0
0 0 0 90 0 0
0 0 0 0 111 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
2.2 0 -0.4 0 0 0
0 3.3 -1 0 0 0
-0.4 -1 2.8 0 0 0
0 0 0 11.1 0 0
0 0 0 0 9 0
0 0 0 0 0 20.5
Shear Modulus GV
115 GPa
Bulk Modulus KV
190 GPa
Shear Modulus GR
93 GPa
Bulk Modulus KR
187 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
189 GPa
Elastic Anisotropy
1.20
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
108
U Values
Cr: 3.7 eV
Pseudopotentials
VASP PAW: Al Cr_pv O
Final Energy/Atom
-7.1162 eV
Corrected Energy
-47.5194 eV
-47.5194 eV = -42.6972 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction) - 2.0130 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)