Final Magnetic Moment0.008 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.251 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVPO5 + MnPH2O5 |
Band Gap1.284 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 -1 1> | 199.6 |
AlN (mp-661) | <1 0 1> | <1 -1 1> | 199.6 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 130.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 240.4 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 207.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 322.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 293.8 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 211.5 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 141.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 322.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 286.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 317.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 213.7 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 216.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 179.4 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 173.3 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 202.2 |
GaN (mp-804) | <1 1 1> | <1 -1 -1> | 155.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 240.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 107.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 35.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 143.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 255.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 213.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 151.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 347.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 322.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 287.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 267.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 322.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 286.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 250.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 205.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 146.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 179.4 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 86.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 187.0 |
CdS (mp-672) | <1 1 0> | <1 -1 1> | 49.9 |
CdS (mp-672) | <1 1 1> | <1 -1 0> | 303.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 250.4 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 205.9 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 146.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 179.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 250.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 250.4 |
Al (mp-134) | <1 1 0> | <1 0 1> | 205.9 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 146.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 -1> | 202.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 -1 0> | 130.0 |
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 |
---|---|---|---|
Mg(PO3)2 (mp-18620) | 0.4458 | 0.000 | 3 |
Mo2P3O11 (mp-32108) | 0.4489 | 0.062 | 3 |
Co(PO3)2 (mp-547237) | 0.4458 | 0.064 | 3 |
Ni(PO3)2 (mp-19135) | 0.4392 | 0.119 | 3 |
Co(PO3)2 (mp-622109) | 0.4444 | 0.064 | 3 |
CrPHO5 (mp-774136) | 0.1325 | 0.027 | 4 |
CoPHO5 (mp-772257) | 0.2222 | 0.069 | 4 |
FePHO5 (mp-767277) | 0.1680 | 0.145 | 4 |
MnPHO5 (mp-775096) | 0.1880 | 0.022 | 4 |
TiPHO5 (mp-754297) | 0.2577 | 0.024 | 4 |
CrO2 (mvc-11581) | 0.7401 | 0.166 | 2 |
Cr19O48 (mp-850874) | 0.5732 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.6425 | 0.085 | 2 |
Cr5O12 (mp-19575) | 0.5049 | 0.142 | 2 |
VO2 (mvc-6918) | 0.7008 | 0.095 | 2 |
VCrP2(HO5)2 (mp-766804) | 0.1692 | 0.046 | 5 |
Li3V4P2O8F9 (mp-762790) | 0.4531 | 0.087 | 5 |
Li3Cr13Ni3(SO4)24 (mp-743984) | 0.4976 | 0.009 | 5 |
VFeP2(HO5)2 (mp-765969) | 0.1984 | 0.052 | 5 |
LiMgCr3(SO4)6 (mp-694995) | 0.4788 | 0.319 | 5 |
InBP2H5NO9 (mp-752709) | 0.6133 | 0.000 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4649 | 0.257 | 6 |
VBP2H5NO9 (mp-25798) | 0.6328 | 0.000 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6303 | 0.114 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6035 | 0.331 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7078 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Mn_pv V_pv P H O |
Final Energy/Atom-6.9165 eV |
Corrected Energy-242.0998 eV
-242.0998 eV = -221.3283 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 6.7257 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)