Final Magnetic Moment3.021 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-2.269 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density2.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3V2P4(HO8)2 + LiP(HO2)2 + PH3O4 + LiPO3 + P |
Band Gap2.437 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 [2] |
Hall-P 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) | <0 0 1> | <0 0 1> | 316.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 158.2 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 265.7 |
AlN (mp-661) | <1 1 1> | <1 -1 1> | 195.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 319.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 316.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 275.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 263.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 191.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 316.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 219.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 301.1 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 289.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 255.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 289.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 263.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 263.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 316.4 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 263.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 225.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 255.9 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 265.5 |
Te2W (mp-22693) | <0 1 1> | <1 -1 0> | 177.2 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 292.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 263.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 275.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 231.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 319.8 |
GaSe (mp-1943) | <1 0 1> | <1 0 -1> | 275.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 289.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 263.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 255.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 168.0 |
MoS2 (mp-1434) | <1 1 1> | <0 1 1> | 225.8 |
Al (mp-134) | <1 1 0> | <0 1 1> | 225.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 88.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 -1> | 243.9 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 168.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 -1 1> | 195.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 289.7 |
SiC (mp-7631) | <0 0 1> | <1 -1 0> | 265.7 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 252.0 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 263.6 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 319.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 289.7 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 183.3 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 289.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 191.9 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 231.8 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 177.0 |
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 |
---|---|---|---|
NiP2O7 (mp-689834) | 0.7158 | 0.108 | 3 |
MnP2O7 (mp-697805) | 0.6224 | 0.165 | 3 |
Mn9(P2O7)8 (mp-705426) | 0.6247 | 0.062 | 3 |
Fe3(AsO4)4 (mvc-6284) | 0.7070 | 0.369 | 3 |
MnP2O7 (mp-585266) | 0.6639 | 0.165 | 3 |
Li3Ni2(PO3)7 (mp-861149) | 0.4757 | 0.074 | 4 |
NaPH4O5 (mp-720825) | 0.5755 | 0.032 | 4 |
Co2P2H4O9 (mp-541410) | 0.4201 | 0.007 | 4 |
Fe2P2H4O9 (mp-541954) | 0.4572 | 0.000 | 4 |
Fe2P2H4O9 (mp-634459) | 0.4218 | 0.000 | 4 |
Na6TeP6(H2O5)6 (mp-707787) | 0.5503 | 0.167 | 5 |
Li4MnP6(H4O11)2 (mp-780144) | 0.2587 | 0.055 | 5 |
LiMnP3(HO5)2 (mp-780095) | 0.5526 | 0.232 | 5 |
CaAl2Si2(H2O5)2 (mp-505288) | 0.5448 | 0.022 | 5 |
Li4CrP6(H4O11)2 (mp-775207) | 0.2442 | 0.094 | 5 |
CoMo8H36C8(NO16)2 (mp-745098) | 0.6845 | 0.197 | 6 |
InBP2H5NO9 (mp-752709) | 0.7063 | 0.000 | 6 |
NaMnP2H10NO10 (mp-761339) | 0.6579 | 0.119 | 6 |
Na4TeMo6H40(NO20)2 (mp-744242) | 0.7247 | 0.517 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.6736 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P H O |
Final Energy/Atom-6.3385 eV |
Corrected Energy-277.0117 eV
-277.0117 eV = -259.8793 eV (uncorrected energy) - 15.4504 eV (MP Anion Correction) - 1.6820 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)