Final Magnetic Moment2.354 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-2.300 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.087 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. |
Density3.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + Ni3(PO4)2 + FePO4 + Mg3(PO4)2 + O2 |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 180.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 180.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 200.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 226.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 100.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 135.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 316.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 271.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 226.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 226.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 226.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 180.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 102.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 45.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 112.0 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 100.0 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 112.0 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 226.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 102.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 45.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 135.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 316.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 316.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 316.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 112.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 226.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 135.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 226.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 226.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 223.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 316.6 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 200.1 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 267.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 316.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 267.7 |
BN (mp-984) | <1 1 0> | <0 1 0> | 267.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 223.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 226.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 316.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 316.6 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 135.7 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 267.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 135.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 316.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 178.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 316.6 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 100.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 316.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 316.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 223.9 |
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 |
---|---|---|---|
CrPO4 (mp-850489) | 0.5565 | 0.067 | 3 |
CrPO4 (mp-767021) | 0.6081 | 0.064 | 3 |
Mn2PO5 (mp-770538) | 0.5948 | 0.011 | 3 |
Cr5(PO4)4 (mp-540446) | 0.6358 | 0.007 | 3 |
Cr5(PO4)4 (mp-775246) | 0.6573 | 0.007 | 3 |
MgFe2P2O9 (mvc-10158) | 0.2140 | 0.043 | 4 |
Mn2ZnP2O9 (mvc-10149) | 0.1823 | 0.076 | 4 |
MgMn2P2O9 (mvc-10148) | 0.2233 | 0.057 | 4 |
MgCr2P2O9 (mvc-10041) | 0.1893 | 0.751 | 4 |
ZnCr2P2O9 (mvc-10043) | 0.2574 | 0.200 | 4 |
MgMnNiP2O9 (mvc-8274) | 0.2580 | 0.242 | 5 |
ZnNiMoP2O9 (mvc-8300) | 0.3011 | 0.184 | 5 |
MgCoNiP2O9 (mvc-8295) | 0.2376 | 0.102 | 5 |
ZnFeNiP2O9 (mvc-8277) | 0.2202 | 0.272 | 5 |
MnZnNiP2O9 (mvc-8316) | 0.2834 | 0.064 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.5081 | 0.173 | 6 |
LiMnVP2(HO5)2 (mp-765074) | 0.6301 | 0.045 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.6146 | 0.081 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6441 | 0.000 | 6 |
LiMnVP2(HO5)2 (mp-765107) | 0.6355 | 0.086 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Mg_pv Fe_pv Ni_pv P O |
Final Energy/Atom-6.5852 eV |
Corrected Energy-413.6438 eV
-413.6438 eV = -368.7733 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 19.5880 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)