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-1.410 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. |
Density5.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.843 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group42m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.000 | 259.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.000 | 193.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.002 | 333.5 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.003 | 193.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.008 | 128.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.011 | 333.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.012 | 193.0 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.012 | 148.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.016 | 42.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.017 | 60.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.022 | 171.5 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.022 | 37.1 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.023 | 148.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.024 | 242.6 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.026 | 242.6 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.031 | 91.0 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.034 | 235.8 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.036 | 272.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.040 | 193.0 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.043 | 321.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.044 | 85.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.045 | 21.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.045 | 242.6 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.047 | 333.5 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.049 | 37.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.050 | 193.0 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.052 | 259.9 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 0.054 | 185.7 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.058 | 107.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.062 | 91.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.063 | 111.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.067 | 111.4 |
WSe2 (mp-1821) | <1 1 1> | <1 1 1> | 0.068 | 259.9 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 0.088 | 242.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 0.089 | 128.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.097 | 272.9 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 0.099 | 214.4 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.103 | 333.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.108 | 85.8 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.110 | 333.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.115 | 91.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.116 | 242.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.119 | 91.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.122 | 242.6 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.122 | 111.4 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.123 | 171.5 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.132 | 171.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 0.133 | 185.7 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.138 | 181.9 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.138 | 150.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.33129 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.33129 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.33129 |
Piezoelectric Modulus ‖eij‖max0.33129 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.85 | 0.00 | 0.00 |
0.00 | 5.85 | 0.00 |
0.00 | 0.00 | 5.85 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.05 | 0.00 | 0.00 |
0.00 | 10.05 | 0.00 |
0.00 | 0.00 | 10.05 |
Polycrystalline dielectric constant
εpoly∞
5.85
|
Polycrystalline dielectric constant
εpoly
10.05
|
Refractive Index n2.42 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.129 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.287 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.114 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.036 | 4 |
ZrO (mp-33088) | 0.0000 | 0.424 | 2 |
CoO (mp-557513) | 0.0000 | 0.000 | 2 |
ZnNi (mp-567903) | 0.0000 | 1.083 | 2 |
BeTe (mp-252) | 0.0000 | 0.000 | 2 |
GaN (mp-830) | 0.0000 | 0.005 | 2 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Ge (mp-32) | 0.0000 | 0.000 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Explore more synthesis descriptions for materials of composition CoO.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co O |
Final Energy/Atom-6.1500 eV |
Corrected Energy-59.5053 eV
-59.5053 eV = -49.2002 eV (uncorrected energy) - 7.4960 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)
|
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)