material

CrO2

ID:

mp-19177

DOI:

10.17188/1194001


Tags: Chromium dioxide Chromium(IV) oxide - beta Chromium(IV) dioxide Chromium(IV) oxide - prepared under pressure of 36kbar Chromium(IV) oxide - alpha Chromium(IV) oxide - nanorods Chromium(IV) oxide

Material Details

Final Magnetic Moment
4.000 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
-2.054 eV

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

Energy Above Hull / Atom
0.000 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
4.64 g/cm3

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

Decomposes To
Stable
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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

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]
TiO2 (mp-390) <1 1 1> <1 0 1> 0.003 217.7
BN (mp-984) <1 0 0> <1 0 0> 0.005 174.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.009 80.4
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.010 132.6
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.011 120.9
Al (mp-134) <1 1 0> <1 1 0> 0.013 208.4
Te2W (mp-22693) <0 0 1> <1 1 1> 0.015 110.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.021 214.3
SiC (mp-11714) <1 1 0> <1 0 1> 0.021 217.7
CdS (mp-672) <1 0 1> <1 0 0> 0.021 294.7
InP (mp-20351) <1 0 0> <1 0 0> 0.031 107.2
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.034 302.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.036 151.6
InP (mp-20351) <1 1 0> <1 1 0> 0.040 151.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.046 160.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.051 208.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.061 107.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.066 151.6
WS2 (mp-224) <1 0 0> <0 0 1> 0.073 181.2
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.080 334.9
CdS (mp-672) <1 1 1> <1 0 1> 0.080 314.4
Mg (mp-153) <1 0 0> <0 0 1> 0.080 100.7
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.084 151.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.088 80.4
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.093 227.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.094 134.0
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.102 314.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.105 334.9
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.106 254.5
BN (mp-984) <0 0 1> <1 0 0> 0.106 147.4
CdS (mp-672) <1 0 0> <1 0 1> 0.114 145.1
Te2W (mp-22693) <0 1 0> <1 1 0> 0.118 322.1
GaTe (mp-542812) <1 1 0> <1 0 1> 0.120 193.5
SiC (mp-11714) <1 1 1> <1 0 1> 0.124 217.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.126 200.9
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.131 281.3
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.136 227.3
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.140 334.9
InSb (mp-20012) <1 0 0> <1 0 0> 0.149 134.0
Al2O3 (mp-1143) <1 0 0> <1 1 1> 0.150 248.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.154 53.6
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.158 169.3
C (mp-66) <1 0 0> <0 0 1> 0.160 100.7
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.162 48.4
Al (mp-134) <1 0 0> <1 0 0> 0.163 80.4
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.163 174.2
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.166 169.3
KCl (mp-23193) <1 0 0> <0 0 1> 0.166 40.3
Si (mp-149) <1 1 0> <1 0 1> 0.167 169.3
Au (mp-81) <1 1 1> <1 1 0> 0.167 151.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
395 131 131 0 0 0
131 256 175 0 0 0
131 175 256 0 0 0
0 0 0 196 0 0
0 0 0 0 109 0
0 0 0 0 0 109
Compliance Tensor Sij (10-12Pa-1)
3.2 -1 -1 0 0 0
-1 7.6 -4.7 0 0 0
-1 -4.7 7.6 0 0 0
0 0 0 5.1 0 0
0 0 0 0 9.2 0
0 0 0 0 0 9.2
Shear Modulus GV
114 GPa
Bulk Modulus KV
198 GPa
Shear Modulus GR
88 GPa
Bulk Modulus KR
195 GPa
Shear Modulus GVRH
101 GPa
Bulk Modulus KVRH
197 GPa
Elastic Anisotropy
1.51
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
24
U Values
Cr: 3.7 eV
Pseudopotentials
VASP PAW: O Cr_pv
Final Energy/Atom
-7.4183 eV
Corrected Energy
-51.3449 eV
-51.3449 eV = -44.5097 eV (uncorrected energy) - 4.0260 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 166021
  • 166022
  • 166023
  • 166024
  • 166025
  • 166026
  • 166027
  • 166028
  • 43461
  • 28711
  • 155831
  • 155832
  • 167237
  • 626487
  • 9423
  • 202835
  • 202836
  • 166485
  • 202838
  • 43739
  • 246898
  • 246899
  • 246900
  • 246901
  • 246902
  • 35327
  • 202837

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)