Final Magnetic Moment4.000 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-2.459 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.055 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. |
Density3.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnP2O7 + CrPO4 + Sn3(PO4)2 + SnO2 |
Band Gap0.435 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 216.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 340.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 31.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 70.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 185.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 340.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 241.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 254.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 254.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 154.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 216.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 203.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 185.9 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 280.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 278.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 254.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 178.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 216.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 216.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 238.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 203.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 254.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 309.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 161.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 340.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 254.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 154.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 210.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 247.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 340.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 203.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 254.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 238.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 247.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 203.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 154.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 92.9 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 247.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 152.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 309.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 247.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 312.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 254.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 154.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 340.8 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 298.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 92.9 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 187.3 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 203.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 152.8 |
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 |
---|---|---|---|
MnCrO4 (mp-780641) | 0.2906 | 0.085 | 3 |
FePO4 (mp-25001) | 0.3302 | 0.017 | 3 |
CrPO4 (mp-31750) | 0.3465 | 0.033 | 3 |
NiPO4 (mp-540008) | 0.3136 | 0.104 | 3 |
PWO4 (mp-25654) | 0.3442 | 0.110 | 3 |
MnSn(PO4)2 (mp-775753) | 0.1377 | 0.026 | 4 |
Mn3Cr(PO4)4 (mp-775395) | 0.1418 | 0.015 | 4 |
Fe3Cu(PO4)4 (mp-775191) | 0.1386 | 0.041 | 4 |
Mn3Sn(PO4)4 (mp-775053) | 0.1333 | 0.019 | 4 |
Mn3Ni(PO4)4 (mp-771982) | 0.1439 | 0.026 | 4 |
CrO2 (mvc-11581) | 0.6757 | 0.163 | 2 |
VO2 (mp-777469) | 0.7232 | 0.039 | 2 |
Cr5O12 (mp-19575) | 0.7144 | 0.025 | 2 |
VO2 (mvc-6918) | 0.6582 | 0.099 | 2 |
MoO2 (mvc-6944) | 0.6523 | 0.289 | 2 |
MnFeCo(PO4)3 (mp-764410) | 0.1793 | 0.026 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.2257 | 0.027 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.2112 | 0.026 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.2003 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-763446) | 0.2688 | 0.026 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6977 | 0.084 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5747 | 0.002 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6913 | 0.045 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6214 | 0.010 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.7140 | 0.018 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7368 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv Sn_d P O |
Final Energy/Atom-7.1519 eV |
Corrected Energy-186.9094 eV
-186.9094 eV = -171.6467 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 4.0260 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)