Final Magnetic Moment0.086 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-2.255 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.220 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. |
Density3.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3(PO4)2 + CaFe2P2O9 + Ca3(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) | <1 0 0> | <0 1 1> | 208.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 336.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 336.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 192.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 277.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 240.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 192.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 336.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 140.5 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 208.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 277.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 192.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 140.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 192.5 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 148.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 105.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 140.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 192.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 288.8 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 104.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 140.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 144.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 48.1 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 140.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 336.9 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 184.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 240.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 336.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 277.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 211.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 336.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 336.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 240.7 |
BN (mp-984) | <1 0 0> | <1 0 1> | 116.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 240.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 192.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 116.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 105.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 240.7 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 277.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 211.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 192.5 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 208.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 277.1 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 277.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 277.1 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 277.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 140.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 96.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 208.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrPO4 (mp-850489) | 0.5762 | 0.067 | 3 |
Mn4P4O13 (mp-697863) | 0.5714 | 0.040 | 3 |
Mn2PO5 (mp-770538) | 0.6004 | 0.011 | 3 |
Fe4As2O11 (mp-31803) | 0.5760 | 0.136 | 3 |
MgCrO4 (mp-540704) | 0.6173 | 0.902 | 3 |
SrV2P2O9 (mp-25797) | 0.1935 | 0.040 | 4 |
CaCr2P2O9 (mvc-10056) | 0.1816 | 0.436 | 4 |
NaV2P2O9 (mp-1094113) | 0.2034 | 0.029 | 4 |
CaV2P2O9 (mvc-13220) | 0.1486 | 0.010 | 4 |
CaV2P2O9 (mp-25793) | 0.1585 | 0.010 | 4 |
CaVNiP2O9 (mp-25785) | 0.1554 | 0.161 | 5 |
CaTiNiP2O9 (mvc-8257) | 0.2150 | 0.028 | 5 |
CaCrNiP2O9 (mvc-8343) | 0.2187 | 0.000 | 5 |
CaNiMoP2O9 (mvc-8734) | 0.1434 | 0.243 | 5 |
MgVNiP2O9 (mvc-8271) | 0.2139 | 0.127 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.6292 | 0.173 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6277 | 0.114 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.7116 | 0.015 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.7088 | 0.081 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6543 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Fe_pv Ni_pv P O |
Final Energy/Atom-6.5692 eV |
Corrected Energy-412.7438 eV
-412.7438 eV = -367.8734 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)