Final Magnetic Moment9.000 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-2.237 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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. |
Density3.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoPO4 + FePO4 |
Band Gap0.755 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 1> | 323.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 300.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 282.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 169.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 141.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 197.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 193.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 258.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 253.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 173.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 143.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 193.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 323.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 169.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 141.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 197.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 115.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 253.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 338.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 197.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 141.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 57.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 334.3 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 197.4 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 197.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 282.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 143.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 56.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 193.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 191.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 334.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 64.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 141.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 57.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 197.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 143.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 225.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 334.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 334.3 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 197.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 141.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 169.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 57.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 173.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 173.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 197.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 197.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 231.7 |
BN (mp-984) | <1 1 1> | <0 1 0> | 334.3 |
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) | 0.2933 | 0.104 | 3 |
Mn3(P2O7)2 (mp-694554) | 0.3448 | 0.162 | 3 |
Fe3(P2O7)2 (mp-540486) | 0.3534 | 0.327 | 3 |
CrCoO4 (mp-766868) | 0.3464 | 0.244 | 3 |
Ni2P3O10 (mp-25610) | 0.3359 | 0.052 | 3 |
Fe3Co(PO4)4 (mp-775516) | 0.1316 | 0.037 | 4 |
Mn3Cr(PO4)4 (mp-775395) | 0.1372 | 0.016 | 4 |
MnFe(PO4)2 (mp-764401) | 0.1368 | 0.011 | 4 |
MnFe(PO4)2 (mp-773263) | 0.1381 | 0.012 | 4 |
Mn3Ni(PO4)4 (mp-771982) | 0.1493 | 0.027 | 4 |
FeO2 (mvc-11999) | 0.7052 | 0.720 | 2 |
CrO2 (mvc-11581) | 0.6713 | 0.166 | 2 |
VO2 (mp-777469) | 0.7327 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6676 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6487 | 0.281 | 2 |
MnFeCo(PO4)3 (mp-764410) | 0.1726 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.1901 | 0.029 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.1788 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.1606 | 0.300 | 5 |
MnFeCo(PO4)3 (mp-763446) | 0.2295 | 0.333 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.7331 | 0.080 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5883 | 0.257 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.7222 | 0.331 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.7050 | 0.008 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.7416 | 0.018 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7346 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Fe_pv Co P O |
Final Energy/Atom-6.8841 eV |
Corrected Energy-185.6683 eV
-185.6683 eV = -165.2176 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 9.2140 eV (MP Advanced 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)