Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.291 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density2.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPH2O5 + Mn(PO3)3 + PH3O4 + LiPO3 |
Band Gap1.528 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 314.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 175.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 188.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 -1> | 148.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 315.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 284.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 245.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 245.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 170.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 227.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 175.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 59.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 296.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 280.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 191.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 284.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 319.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 210.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 170.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 210.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 315.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 0> | 155.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 298.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 314.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 178.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 -1> | 174.1 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 217.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 152.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 319.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 105.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 315.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 156.9 |
InAs (mp-20305) | <1 1 1> | <1 -1 -1> | 261.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 280.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 196.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 -1> | 222.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 245.6 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 296.6 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 284.8 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 212.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 196.2 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 212.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 313.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 326.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 251.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 170.9 |
LiF (mp-1138) | <1 1 1> | <1 -1 0> | 310.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 245.6 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 113.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 178.8 |
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 |
---|---|---|---|
Ni4P7O24 (mp-504245) | 0.6285 | 0.049 | 3 |
Fe4P7O24 (mp-504312) | 0.6523 | 0.173 | 3 |
V4P7O24 (mp-540336) | 0.6674 | 0.092 | 3 |
Cr4P7O24 (mp-585323) | 0.6234 | 0.080 | 3 |
Cr2P3O11 (mp-31719) | 0.6747 | 0.080 | 3 |
NiP2H2O7 (mp-746672) | 0.5397 | 0.005 | 4 |
LiNi(PO3)3 (mp-861063) | 0.5140 | 0.126 | 4 |
VP3(HO5)2 (mp-540982) | 0.5318 | 0.016 | 4 |
FeP2HO7 (mp-565721) | 0.4874 | 0.163 | 4 |
GaP3(HO5)2 (mp-24465) | 0.5106 | 0.000 | 4 |
Cr19O48 (mp-850874) | 0.7377 | 0.167 | 2 |
KAlP4(H2O7)2 (mp-722684) | 0.4718 | 0.000 | 5 |
LiVP4(H2O7)2 (mp-778576) | 0.2133 | 0.006 | 5 |
KFeP4(H2O7)2 (mp-763393) | 0.4125 | 0.000 | 5 |
LiNi2P4H3O14 (mp-40575) | 0.5482 | 0.000 | 5 |
CaScSi3HO9 (mp-707027) | 0.5099 | 0.001 | 5 |
KLiMnP3HO10 (mp-764313) | 0.6497 | 0.047 | 6 |
RbLiMnP3HO10 (mp-763847) | 0.7141 | 0.014 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.7009 | 0.052 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.6500 | 0.000 | 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-6.6009 eV |
Corrected Energy-339.4161 eV
Uncorrected energy = -316.8441 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -339.4161 eV
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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)