Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-1.161 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density4.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO2 |
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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group2/m |
Crystal Systemtrigonal |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 174.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 215.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 137.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 229.6 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 61.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 47.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 90.5 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 107.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 168.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 229.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 215.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 163.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 136.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 195.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 272.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 107.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 76.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 229.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 27.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 122.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 20.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 34.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 244.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 104.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 27.9 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 212.5 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 229.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 215.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 168.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 218.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 208.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 107.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 136.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 54.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 307.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 204.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 62.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 163.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 136.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 111.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 48.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 218.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 204.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 81.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 204.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
253 | 79 | 21 | -4 | 0 | 0 |
79 | 253 | 21 | 4 | 0 | 0 |
21 | 21 | 47 | 0 | 0 | 0 |
-4 | 4 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | -4 |
0 | 0 | 0 | 0 | -4 | 87 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.5 | -1.3 | -1.4 | 1.8 | 0 | 0 |
-1.3 | 4.5 | -1.4 | -1.8 | 0 | 0 |
-1.4 | -1.4 | 22.7 | 0 | 0 | 0 |
1.8 | -1.8 | 0 | 90.7 | 0 | 0 |
0 | 0 | 0 | 0 | 90.7 | 3.7 |
0 | 0 | 0 | 0 | 3.7 | 11.6 |
Shear Modulus GV51 GPa |
Bulk Modulus KV88 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR43 GPa |
Shear Modulus GVRH36 GPa |
Bulk Modulus KVRH66 GPa |
Elastic Anisotropy8.27 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn3CoO8 (mp-772359) | 0.2748 | 0.027 | 3 |
Mn2CrO6 (mp-775006) | 0.2669 | 0.073 | 3 |
Mn3CuO8 (mp-771796) | 0.2701 | 0.074 | 3 |
Mn3CrO8 (mp-770001) | 0.2662 | 0.075 | 3 |
Mn7CrO16 (mp-769632) | 0.2543 | 0.060 | 3 |
CaNiWO6 (mvc-14986) | 0.5664 | 0.303 | 4 |
Ti2Mn3Cr3O16 (mp-771540) | 0.6006 | 0.084 | 4 |
Ti3Mn3Cr2O16 (mp-770915) | 0.6183 | 0.098 | 4 |
Mn3Cr3(WO8)2 (mp-778921) | 0.6258 | 0.103 | 4 |
LiV3(OF3)2 (mp-766156) | 0.5522 | 0.082 | 4 |
CoO2 (mp-714976) | 0.2006 | 0.008 | 2 |
CeSe2 (mp-1080313) | 0.2323 | 0.064 | 2 |
MnO2 (mp-714873) | 0.2377 | 0.020 | 2 |
CoO2 (mp-714965) | 0.1619 | 0.008 | 2 |
CeSe2 (mp-1080337) | 0.1374 | 0.058 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co O |
Final Energy/Atom-5.7365 eV |
Corrected Energy-40.9764 eV
-40.9764 eV = -34.4193 eV (uncorrected energy) - 3.7480 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)