Final Magnetic Moment3.993 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-2.003 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.049 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. |
Density2.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiP(HO2)2 + Fe2P2H4O9 + PH3O4 + H2O |
Band Gap3.714 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 332.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 213.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 251.2 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 290.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 284.9 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 241.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 277.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 283.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 277.2 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 232.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 264.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 213.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 277.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 284.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 264.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 277.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 221.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 313.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 283.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 221.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 264.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 213.7 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 277.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 221.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 221.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 277.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 277.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 251.2 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 277.3 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 277.3 |
BN (mp-984) | <0 0 1> | <1 1 0> | 283.0 |
BN (mp-984) | <1 0 0> | <1 0 1> | 251.2 |
BN (mp-984) | <1 0 1> | <0 1 -1> | 277.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 277.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 235.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 213.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 284.9 |
MoS2 (mp-1434) | <1 0 1> | <0 1 -1> | 277.2 |
Al (mp-134) | <1 0 0> | <0 1 1> | 264.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 277.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 264.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 -1 0> | 232.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 213.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 221.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 277.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 213.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 213.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 277.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 277.3 |
TiO2 (mp-2657) | <1 0 0> | <1 -1 0> | 232.7 |
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 |
---|---|---|---|
Ag2H4(SO4)3 (mp-860963) | 0.6995 | 0.000 | 4 |
Na2H4(SO4)3 (mp-707470) | 0.6014 | 0.000 | 4 |
Ca2P2H8O11 (mp-554174) | 0.7119 | 0.016 | 4 |
Li3Mn2(PO3)7 (mp-780898) | 0.7211 | 0.229 | 4 |
LiMnP3H8O13 (mp-782660) | 0.0681 | 0.230 | 5 |
LiVP3H8O13 (mp-780522) | 0.2932 | 0.090 | 5 |
LiCaP3H8O13 (mp-721067) | 0.2561 | 0.036 | 5 |
LiCrP3H8O13 (mp-850154) | 0.1985 | 0.110 | 5 |
LiMnP3H8O13 (mp-780930) | 0.2525 | 0.154 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P H O |
Final Energy/Atom-6.0410 eV |
Corrected Energy-337.8561 eV
-337.8561 eV = -314.1306 eV (uncorrected energy) - 18.2595 eV (MP Anion Correction) - 5.4660 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)