material

Cr5O12

ID:

mp-19575

DOI:

10.17188/1194779


Tags: Chromium oxide (5/12)

Material Details

Final Magnetic Moment
24.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.822 eV

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

Energy Above Hull / Atom
0.025 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
3.46 g/cm3

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

Decomposes To
Cr5O12
Band Gap
1.643 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
Pbcn [60]
Hall
-P 2n 2ab
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%)

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]
TeO2 (mp-2125) <0 1 0> <0 1 0> 0.001 206.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.004 283.2
InP (mp-20351) <1 0 0> <0 0 1> 0.006 70.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.013 283.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.042 283.2
GaN (mp-804) <1 0 1> <0 0 1> 0.043 212.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.045 283.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.058 283.2
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.059 212.4
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.065 146.0
ZnO (mp-2133) <1 1 1> <0 0 1> 0.066 283.2
WSe2 (mp-1821) <1 0 0> <0 1 1> 0.067 250.0
Au (mp-81) <1 0 0> <0 0 1> 0.075 70.8
PbS (mp-21276) <1 1 1> <0 1 1> 0.085 125.0
GaN (mp-804) <0 0 1> <0 1 1> 0.092 125.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.095 141.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.096 70.8
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.114 250.0
Ag (mp-124) <1 0 0> <0 0 1> 0.126 70.8
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.147 250.0
InP (mp-20351) <1 1 1> <0 1 1> 0.148 125.0
Ag (mp-124) <1 1 0> <1 1 0> 0.165 146.0
Mg (mp-153) <1 0 1> <0 0 1> 0.173 212.4
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.175 146.0
Al (mp-134) <1 0 0> <1 1 0> 0.180 146.0
Al (mp-134) <1 1 1> <0 1 1> 0.185 250.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.186 141.6
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.192 283.2
MgO (mp-1265) <1 0 0> <1 1 0> 0.198 146.0
Fe3O4 (mp-19306) <1 1 0> <0 1 0> 0.200 103.0
TiO2 (mp-390) <0 0 1> <1 1 0> 0.201 146.0
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.201 206.0
Au (mp-81) <1 1 0> <1 1 0> 0.203 146.0
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.205 283.2
MgO (mp-1265) <1 1 0> <0 1 0> 0.211 103.0
Al (mp-134) <1 1 0> <0 1 0> 0.213 206.0
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.226 283.2
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.229 70.8
Mg (mp-153) <1 0 0> <0 0 1> 0.242 283.2
PbS (mp-21276) <1 1 0> <0 1 0> 0.242 103.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.244 283.2
Ni (mp-23) <1 1 0> <0 1 0> 0.248 103.0
Cu (mp-30) <1 1 0> <0 1 0> 0.258 206.0
GaN (mp-804) <1 1 1> <0 0 1> 0.264 283.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.285 283.2
Ni (mp-23) <1 1 1> <0 0 1> 0.289 212.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.303 141.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.309 283.2
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.318 283.2
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.322 206.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
93 32 30 0 0 0
32 137 35 0 0 0
30 35 114 0 0 0
0 0 0 44 0 0
0 0 0 0 47 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
12.4 -2.2 -2.6 0 0 0
-2.2 8.3 -2 0 0 0
-2.6 -2 10.1 0 0 0
0 0 0 22.8 0 0
0 0 0 0 21.2 0
0 0 0 0 0 28
Shear Modulus GV
42 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
4
U Values
Cr: 3.7 eV
Pseudopotentials
VASP PAW: O Cr_pv
Final Energy/Atom
-7.0526 eV
Corrected Energy
-553.5445 eV
-553.5445 eV = -479.5746 eV (uncorrected energy) - 40.2600 eV (MP Advanced Correction) - 33.7099 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24299

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)