Final Magnetic Moment5.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.655 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.154 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. |
Density4.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnCr2O4 + Cr5O12 + ZnCrO4 + Zn5Co19O32 |
Band Gap0.451 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 223.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 297.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 223.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 297.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 279.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 297.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 279.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 93.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 279.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 223.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 186.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 297.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 223.4 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 279.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 297.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 279.9 |
BN (mp-984) | <1 1 1> | <0 1 0> | 297.8 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 279.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 279.9 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 279.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 186.6 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 297.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 297.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 279.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 165.9 |
C (mp-66) | <1 0 0> | <0 1 0> | 297.8 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 279.9 |
Mg (mp-153) | <1 0 1> | <1 1 -1> | 187.8 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 279.9 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 279.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 279.9 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 186.6 |
SiC (mp-11714) | <1 0 0> | <1 1 -1> | 187.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 238.8 |
Ga2O3 (mp-886) | <1 1 -1> | <0 1 1> | 238.8 |
Au (mp-81) | <1 0 0> | <0 1 0> | 297.8 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 93.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 279.9 |
C (mp-48) | <1 1 0> | <0 1 0> | 297.8 |
C (mp-48) | <1 1 1> | <0 1 1> | 238.8 |
C (mp-48) | <1 0 1> | <0 1 0> | 297.8 |
NaCl (mp-22862) | <1 0 0> | <0 1 0> | 297.8 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 297.8 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 297.8 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 186.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 297.8 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 279.9 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 297.8 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 297.8 |
GaTe (mp-542812) | <1 0 0> | <0 1 0> | 223.4 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cu4(PO4)3 (mp-673151) | 0.5973 | 0.038 | 3 |
Mg3(AsO4)2 (mp-770734) | 0.5914 | 0.043 | 3 |
Cu3(AsO4)2 (mp-540858) | 0.5241 | 0.004 | 3 |
ZnCo3O7 (mvc-7796) | 0.5703 | 0.278 | 3 |
Zn3(AsO4)2 (mp-15483) | 0.5654 | 0.005 | 3 |
LiCu4(PO4)3 (mp-759742) | 0.5034 | 0.069 | 4 |
V2ZnCoO7 (mvc-7662) | 0.3736 | 0.067 | 4 |
MgV2CoO7 (mvc-7648) | 0.4811 | 0.054 | 4 |
MgCoMo2O7 (mvc-7733) | 0.5168 | 0.168 | 4 |
ZnCoMo2O7 (mvc-7803) | 0.5178 | 0.143 | 4 |
Na2Li2V3P2O13 (mp-853239) | 0.6218 | 0.061 | 5 |
Mg5Al4Fe(SiO4)6 (mp-743769) | 0.6525 | 0.268 | 5 |
Li7CuAs4ClO14 (mp-769204) | 0.7089 | 0.074 | 5 |
Li2CuP3(HO5)2 (mp-849277) | 0.7139 | 0.085 | 5 |
NaMg3Si4O11F (mp-695597) | 0.6470 | 0.274 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Zn Cr_pv Co O |
Final Energy/Atom-6.3360 eV |
Corrected Energy-644.0941 eV
-644.0941 eV = -557.5659 eV (uncorrected energy) - 47.2000 eV (MP Advanced Correction) - 39.3282 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)