Final Magnetic Moment0.333 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-1.834 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.499 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. |
Density7.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaWO4 + W |
Band Gap0.646 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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 1> | <0 0 1> | 192.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 269.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 189.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 185.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 185.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 192.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 185.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 115.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 308.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 346.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 213.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 346.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 154.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 192.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 185.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 213.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 185.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 269.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 115.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 154.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 38.5 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 115.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 38.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 231.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 269.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 192.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 269.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 192.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 269.6 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 189.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 115.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 192.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 115.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 231.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 213.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 106.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 185.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 269.6 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 213.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 269.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 192.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 115.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 269.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 192.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 269.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 213.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 269.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 269.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 269.6 |
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 |
---|---|---|---|
Li6Ti9O20 (mp-685797) | 0.2503 | 0.022 | 3 |
Li9Mn15O32 (mp-706714) | 0.2659 | 0.813 | 3 |
Li9Mn15O32 (mp-769450) | 0.2665 | 0.866 | 3 |
Li5Co7O16 (mp-771191) | 0.2621 | 0.136 | 3 |
Ca(WO2)2 (mvc-10243) | 0.1616 | 0.458 | 3 |
Li11Ti4Fe9O32 (mp-771347) | 0.2357 | 0.053 | 4 |
Li2V3CuO8 (mp-774942) | 0.2336 | 0.055 | 4 |
Li2Ti3MnO8 (mp-777480) | 0.2323 | 0.038 | 4 |
Li2TiMn3O8 (mp-775166) | 0.2279 | 0.150 | 4 |
Li2Ti3FeO8 (mp-778277) | 0.2382 | 0.032 | 4 |
Fe3O4 (mp-715491) | 0.4950 | 0.017 | 2 |
Si3N4 (mp-641539) | 0.4897 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.4432 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.5028 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.4740 | 0.060 | 2 |
Li4Cr3Co2Sb3O16 (mp-764773) | 0.2237 | 0.066 | 5 |
Li4Cr3Fe2Sb3O16 (mp-773763) | 0.2066 | 4.951 | 5 |
Li4Mn3Co2Sb3O16 (mp-851031) | 0.2247 | 0.068 | 5 |
Li4Cr3Ni2Sb3O16 (mp-769736) | 0.2153 | 0.071 | 5 |
Li4Co3Ni2Sb3O16 (mp-763155) | 0.1779 | 0.150 | 5 |
Li3MnFeCo(PO4)3 (mp-764912) | 0.7332 | 0.282 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7261 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7294 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7334 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7327 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv W_pv O |
Final Energy/Atom-7.0052 eV |
Corrected Energy-363.2874 eV
-363.2874 eV = -294.2205 eV (uncorrected energy) - 52.2120 eV (MP Advanced Correction) - 16.8550 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)