Final Magnetic Moment5.001 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-2.435 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density3.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn6P7O24 + LiP(HO2)2 + LiPO3 |
Band Gap3.996 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) | <1 0 1> | <1 1 0> | 233.9 |
AlN (mp-661) | <1 1 1> | <1 -1 0> | 281.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 234.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 183.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 233.9 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 187.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 275.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 330.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 330.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 183.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 281.9 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 260.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 260.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 244.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 305.3 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 258.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 244.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 233.9 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 312.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 305.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 330.5 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 0> | 281.9 |
GaSe (mp-1943) | <0 0 1> | <1 -1 -1> | 291.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 305.3 |
BN (mp-984) | <1 0 0> | <0 1 1> | 172.3 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 260.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 260.3 |
Al (mp-134) | <1 0 0> | <0 1 0> | 244.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 165.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 244.2 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 220.3 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 275.4 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 275.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 -1> | 228.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 -1> | 312.5 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 233.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 275.4 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 305.3 |
Mg (mp-153) | <1 0 1> | <1 0 -1> | 260.0 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 260.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 183.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 260.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 173.3 |
GaP (mp-2490) | <1 0 0> | <0 1 -1> | 234.4 |
C (mp-66) | <1 0 0> | <0 1 1> | 258.4 |
InP (mp-20351) | <1 0 0> | <1 1 1> | 142.9 |
GdScO3 (mp-5690) | <1 1 1> | <1 -1 0> | 281.9 |
Mg (mp-153) | <1 1 1> | <0 1 -1> | 234.4 |
TbScO3 (mp-31119) | <1 1 1> | <1 -1 0> | 281.9 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 305.3 |
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 |
---|---|---|---|
CrPO4 (mp-850489) | 0.6301 | 0.067 | 3 |
CrPO4 (mp-767021) | 0.6340 | 0.064 | 3 |
CrPO4 (mp-540393) | 0.5908 | 0.123 | 3 |
Fe2(TeO4)3 (mvc-7929) | 0.6133 | 0.209 | 3 |
Fe2P3O10 (mp-540498) | 0.6431 | 0.041 | 3 |
Co5P4(HO2)10 (mp-743741) | 0.4826 | 0.013 | 4 |
LiP4WO12 (mp-763383) | 0.4879 | 0.081 | 4 |
LiCr(PO3)4 (mp-762990) | 0.4707 | 0.083 | 4 |
Mn5P4(HO2)10 (mp-744430) | 0.4835 | 0.003 | 4 |
LiMn2P3O11 (mp-540021) | 0.4942 | 0.041 | 4 |
NaCoP2HO7 (mp-698706) | 0.4304 | 0.001 | 5 |
LiMnP2HO7 (mp-773554) | 0.4409 | 0.027 | 5 |
LiFeP2HO7 (mp-781683) | 0.4170 | 0.020 | 5 |
LiMnH4(SO5)2 (mp-771543) | 0.4172 | 0.027 | 5 |
NaCoP2HO7 (mp-703256) | 0.4307 | 0.001 | 5 |
KLiMnP3HO10 (mp-764313) | 0.5951 | 0.046 | 6 |
InBP2H5NO9 (mp-752709) | 0.6396 | 0.000 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.6688 | 0.000 | 6 |
K3Na3TeP6(HO4)6 (mp-707985) | 0.6658 | 0.059 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.4154 | 0.015 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.5591 | 0.000 | 7 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7363 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P H O |
Final Energy/Atom-6.8667 eV |
Corrected Energy-355.9867 eV
-355.9867 eV = -329.5992 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 6.7234 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)