material

CrO3

ID:

mp-510421

DOI:

10.17188/1262920


Tags: Chromium(VI) oxide

Material Details

Final Magnetic Moment
-0.000 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
-1.538 eV

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

Energy Above Hull / Atom
0.032 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
2.41 g/cm3

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

Decomposes To
O2 + Cr5O12
Band Gap
2.255 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
Ama2 [40]
Hall
A 2 2a
Point Group
mm2
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 308.0
GaTe (mp-542812) <0 0 1> <0 0 1> 237.8
SiC (mp-8062) <1 0 0> <1 1 0> 287.1
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 55.9
TiO2 (mp-2657) <0 0 1> <1 1 0> 215.3
Te2Mo (mp-602) <1 1 1> <1 1 0> 287.1
Fe2O3 (mp-24972) <1 0 0> <0 1 0> 142.0
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 148.6
SiC (mp-11714) <1 0 0> <0 1 0> 94.7
YAlO3 (mp-3792) <1 1 1> <0 1 0> 189.3
Te2W (mp-22693) <0 1 0> <0 0 1> 267.5
Te2Mo (mp-602) <1 0 1> <0 1 0> 331.3
CeO2 (mp-20194) <1 1 0> <0 1 1> 167.7
TiO2 (mp-2657) <1 0 1> <0 1 1> 279.4
Si (mp-149) <1 1 0> <0 1 1> 167.7
Mg (mp-153) <0 0 1> <0 1 1> 279.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 267.5
InAs (mp-20305) <1 1 1> <0 0 1> 267.5
LiGaO2 (mp-5854) <1 0 0> <0 1 1> 279.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 89.2
CdWO4 (mp-19387) <0 1 1> <0 1 0> 284.0
Cu (mp-30) <1 0 0> <0 0 1> 208.1
C (mp-66) <1 1 1> <0 0 1> 89.2
Cu (mp-30) <1 1 0> <0 1 1> 55.9
MoS2 (mp-1434) <0 0 1> <0 1 1> 279.4
WS2 (mp-224) <0 0 1> <0 1 1> 279.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 208.1
Si (mp-149) <1 1 1> <0 0 1> 208.1
CdWO4 (mp-19387) <0 1 0> <0 0 1> 237.8
Au (mp-81) <1 1 1> <0 1 1> 335.3
MgF2 (mp-1249) <1 0 0> <0 1 0> 142.0
SiO2 (mp-6930) <1 0 1> <0 1 0> 142.0
ZnO (mp-2133) <1 0 1> <1 1 0> 215.3
TiO2 (mp-390) <1 1 0> <1 0 1> 308.0
Te2Mo (mp-602) <1 1 0> <1 1 0> 287.1
MoS2 (mp-1434) <1 0 0> <0 0 1> 267.5
SiO2 (mp-6930) <1 0 0> <0 1 1> 55.9
BN (mp-984) <1 0 1> <0 1 1> 223.6
GdScO3 (mp-5690) <1 0 0> <1 0 1> 184.8
AlN (mp-661) <1 0 0> <0 1 0> 47.3
BaF2 (mp-1029) <1 1 0> <0 1 0> 284.0
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 167.7
CdSe (mp-2691) <1 1 1> <0 0 1> 267.5
CdS (mp-672) <1 0 1> <1 1 0> 287.1
GaP (mp-2490) <1 1 0> <0 1 1> 167.7
Ag (mp-124) <1 1 1> <0 1 1> 335.3
LiTaO3 (mp-3666) <1 0 0> <0 1 0> 142.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 118.9
GdScO3 (mp-5690) <0 0 1> <1 0 0> 161.9
GaTe (mp-542812) <1 0 0> <0 1 1> 223.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
77 6 2 0 0 0
6 7 2 0 0 0
2 2 9 0 0 0
0 0 0 1 0 0
0 0 0 0 3 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
13.9 -10.8 -1.3 0 0 0
-10.8 157.1 -26.6 0 0 0
-1.3 -26.6 118.6 0 0 0
0 0 0 792.3 0 0
0 0 0 0 349.1 0
0 0 0 0 0 147.9
Shear Modulus GV
8 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
9.95
Poisson's Ratio
0.24

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.23945 0.00000
0.00000 0.00000 0.00000 -0.00375 0.00000 0.00000
-0.11470 0.01923 -0.82744 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.82744 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
52
U Values
Cr: 3.7 eV
Pseudopotentials
VASP PAW: O Cr_pv
Final Energy/Atom
-6.6195 eV
Corrected Energy
-61.1960 eV
-61.1960 eV = -52.9563 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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ICSD IDs
  • 654200
  • 24043
  • 38125
  • 16031

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)