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-2.402 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 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 ToP3(WO6)2 + Fe3(PO4)2 + W |
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 MauguinP21/m [11] |
Hall-P 2yb |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 211.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 333.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 151.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 211.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 363.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 205.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 124.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 211.9 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 203.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 333.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 242.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 307.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 307.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 211.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 333.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 272.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 272.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 302.8 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 255.3 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 261.6 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 255.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 205.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 181.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 60.6 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 271.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 242.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 307.5 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 307.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 211.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 242.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 211.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 271.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 242.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 311.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 302.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 311.5 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 242.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 255.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 151.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 272.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 333.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 90.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 186.9 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 70.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 124.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 62.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 272.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 151.4 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 272.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 151.4 |
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 |
---|---|---|---|
MnCrO4 (mp-780641) | 0.3678 | 0.104 | 3 |
FePO4 (mp-25001) | 0.2876 | 0.024 | 3 |
CrPO4 (mp-31750) | 0.3649 | 0.055 | 3 |
PWO4 (mp-25654) | 0.3231 | 0.108 | 3 |
Ni2P3O10 (mp-25610) | 0.3638 | 0.052 | 3 |
V3Co(PO4)4 (mp-775494) | 0.1357 | 0.038 | 4 |
MnV3(PO4)4 (mp-775134) | 0.1516 | 0.033 | 4 |
CoSb(PO4)2 (mp-775019) | 0.1402 | 0.079 | 4 |
MnP2WO8 (mp-777697) | 0.1311 | 0.047 | 4 |
CoP2WO8 (mp-761749) | 0.1554 | 0.062 | 4 |
CrO2 (mvc-11581) | 0.7189 | 0.166 | 2 |
Cr5O12 (mp-19575) | 0.7148 | 0.142 | 2 |
VO2 (mvc-6918) | 0.6795 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6509 | 0.281 | 2 |
MnFeCo(PO4)3 (mp-764410) | 0.2495 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.2452 | 0.029 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.2371 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.2470 | 0.300 | 5 |
MnFeCo(PO4)3 (mp-764739) | 0.2613 | 0.025 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6304 | 0.080 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5196 | 0.257 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6424 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6448 | 0.331 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6419 | 0.008 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7193 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Fe_pv P W_pv O |
Final Energy/Atom-7.3298 eV |
Corrected Energy-201.3206 eV
-201.3206 eV = -175.9160 eV (uncorrected energy) - 14.1680 eV (MP Advanced Correction) - 11.2366 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)