Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.063 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density4.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 eVIn 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. |
Hermann MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 |
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 GV116 GPa |
Bulk Modulus KV180 GPa |
Shear Modulus GR98 GPa |
Bulk Modulus KR178 GPa |
Shear Modulus GVRH107 GPa |
Bulk Modulus KVRH179 GPa |
Elastic Anisotropy0.90 |
Poisson's Ratio0.25 |
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 |
Explore more synthesis descriptions for materials of composition CrO2.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP 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)
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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)