Final Magnetic Moment0.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.273 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.199 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. |
Density2.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPH2O5 + Mn(PO3)3 + LiPO3 |
Band Gap0.939 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 277.0 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 250.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 310.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 166.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 300.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 234.0 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 300.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 272.1 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 310.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 110.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 300.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 277.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 332.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 166.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 234.0 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 190.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 326.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 277.0 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 277.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 277.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 326.5 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 278.3 |
BN (mp-984) | <1 1 1> | <0 1 0> | 272.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 234.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 -1> | 278.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 300.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 225.3 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 233.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 166.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 332.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 150.2 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 225.3 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 75.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 156.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 272.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 310.6 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 277.0 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 277.0 |
Al (mp-134) | <1 0 0> | <0 1 0> | 272.1 |
Al (mp-134) | <1 1 1> | <1 1 0> | 310.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 310.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 166.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 217.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 277.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 326.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 332.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 221.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 312.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 300.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 225.1 |
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 |
---|---|---|---|
Cd2P6O17 (mp-29276) | 0.6341 | 0.000 | 3 |
VP2O7 (mp-565555) | 0.6233 | 0.151 | 3 |
RePO5 (mp-867296) | 0.6301 | 0.000 | 3 |
V3(P3O10)2 (mp-32524) | 0.6245 | 0.027 | 3 |
Fe3(P3O10)2 (mp-31877) | 0.6329 | 0.169 | 3 |
V2P4H3O16 (mp-771427) | 0.5019 | 0.077 | 4 |
Nb2P4H3O16 (mp-770824) | 0.5430 | 0.084 | 4 |
LiTi(PO3)4 (mp-758240) | 0.5428 | 0.067 | 4 |
Te2P4H3O16 (mp-755681) | 0.5441 | 0.075 | 4 |
RbAl3(P3O10)2 (mp-555621) | 0.5348 | 0.000 | 4 |
LiVP3HO10 (mp-763631) | 0.2740 | 0.080 | 5 |
LiMnP3HO10 (mp-851011) | 0.3421 | 0.176 | 5 |
CsGaP3HO10 (mp-703308) | 0.3880 | 0.000 | 5 |
CsMnP3HO10 (mp-25555) | 0.1415 | 0.068 | 5 |
KMnP3HO10 (mp-542842) | 0.3150 | 0.000 | 5 |
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-6.7307 eV |
Corrected Energy-116.3948 eV
-116.3948 eV = -107.6911 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 1.6809 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)