material

CrO2
ID:

mp-19177
DOI:

10.17188/1194001

Tags: Chromium dioxide High pressure experimental phase Chromium(IV) dioxide Chromium(IV) oxide

Material Details

Final Magnetic Moment
2.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FiM
Formation Energy / Atom
-2.063 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
4.63 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

Electronic Structure

Topological data for ICSD ID 9423 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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:
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:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
359 114 114 0 0 0
114 256 146 0 0 0
114 146 256 0 0 0
0 0 0 198 0 0
0 0 0 0 108 0
0 0 0 0 0 108
Compliance Tensor Sij (10-12Pa-1)
3.4 -1.0 -1.0 0.0 0 0
-1.0 6.1 -3.0 -0.0 0 0
-1.0 -3.0 6.1 0.0 0 0
0.0 -0.0 0.0 5.0 0 0
0 0 0 0 9.3 0
0 0 0 0 0 9.3
Shear Modulus GV
116 GPa
Bulk Modulus KV
180 GPa
Shear Modulus GR
98 GPa
Bulk Modulus KR
178 GPa
Shear Modulus GVRH
107 GPa
Bulk Modulus KVRH
179 GPa
Elastic Anisotropy
0.90
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiVO4 (mp-690490) 0.0679 0.033 3
NbCrO4 (mp-690470) 0.0702 0.027 3
LiV2F6 (mp-559701) 0.0679 0.000 3
Ga2TeO6 (mp-28931) 0.0821 0.000 3
Cr2TeO6 (mp-24917) 0.0932 0.000 3
Ta2CrNO5 (mp-782717) 0.2054 0.068 4
LiFe3(OF3)2 (mp-779990) 0.2084 0.005 4
LiV3(OF3)2 (mp-868491) 0.1966 0.000 4
LiCo3(OF3)2 (mp-850982) 0.2144 0.022 4
Ta2CrNO5 (mp-849504) 0.1912 0.065 4
PbCl2 (mp-862871) 0.0452 0.000 2
MgF2 (mp-1249) 0.0515 0.000 2
CrO2 (mp-715486) 0.0276 0.000 2
TeO2 (mp-2237) 0.0567 0.225 2
MgCd2 (mp-1039029) 0.0364 0.426 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1006/jcat.1993.1266
The chemical and structural changes occurring during the preparation of chromia on titania catalysts have been investigated using electron paramagnetic resonance (EPR). The various chromium species af [...]
10.1016/j.cej.2011.08.052
In a typical procedure, CrO2Cl2 and home-synthesized Cr2O3 hollow nanospheres [25] served as a source and seeds for the NW growth, respectively, were taken into a conical flask, and then air of the fl [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition CrO2.

Text computed by synthesisproject.org.

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: Cr_pv O
Final Energy/Atom
-7.4397 eV
Corrected Energy
-51.4733 eV
-51.4733 eV = -44.6381 eV (uncorrected energy) - 4.0260 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 202835
  • 185885
  • 166026
  • 167237
  • 246898
  • 246900
  • 626487
  • 166024
  • 166021
  • 166027
  • 186836
  • 202837
  • 35327
  • 246901
  • 246899
  • 43461
  • 166028
  • 166025
  • 166485
  • 202836
  • 166023
  • 43739
  • 155831
  • 166022
  • 202838
  • 28711
  • 246902
  • 9423
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User remarks:
  • Chromium(IV) dioxide

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)