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-2.510 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density3.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrPO4 + MnPO4 |
Band Gap0.737 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 |
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> | <0 0 1> | 228.4 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 162.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 238.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 285.5 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 333.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 199.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 57.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 238.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 174.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 327.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 257.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 196.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 261.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 65.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 222.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 327.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 142.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 57.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 171.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 142.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 314.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 314.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 225.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 257.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 199.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 342.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 333.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 199.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 327.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 196.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 171.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 142.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 238.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 199.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 142.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 58.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 334.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 199.9 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 199.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 333.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 290.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 228.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 334.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 334.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 285.5 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 257.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 142.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 171.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 371.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 314.1 |
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 |
---|---|---|---|
MnCrO4 (mp-780641) | 0.2923 | 0.104 | 3 |
CrPO4 (mp-31750) | 0.3052 | 0.055 | 3 |
NiPO4 (mp-540008) | 0.2772 | 0.106 | 3 |
CrCoO4 (mp-766868) | 0.3314 | 0.058 | 3 |
Ni2P3O10 (mp-25610) | 0.3349 | 0.054 | 3 |
Cr3Co(PO4)4 (mp-775472) | 0.1215 | 0.044 | 4 |
Fe3Cu(PO4)4 (mp-775191) | 0.1210 | 0.049 | 4 |
MnCr3(PO4)4 (mp-775116) | 0.0987 | 0.032 | 4 |
Ni3Sn(PO4)4 (mp-774257) | 0.1177 | 0.083 | 4 |
FeNi(PO4)2 (mp-774104) | 0.0911 | 0.069 | 4 |
FeO2 (mvc-11999) | 0.6489 | 0.372 | 2 |
CrO2 (mvc-11581) | 0.5932 | 0.166 | 2 |
VO2 (mp-777469) | 0.6361 | 0.038 | 2 |
VO2 (mvc-6918) | 0.5876 | 0.094 | 2 |
MoO2 (mvc-6944) | 0.5828 | 0.281 | 2 |
MnFeCo(PO4)3 (mp-764410) | 0.2056 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.2638 | 0.029 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.2408 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.2278 | 0.044 | 5 |
MnFeCo(PO4)3 (mp-763446) | 0.2964 | 0.034 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5461 | 0.255 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.7276 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6606 | 0.330 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6508 | 0.008 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.7256 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7256 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Mn_pv Cr_pv P O |
Final Energy/Atom-7.5025 eV |
Corrected Energy-198.6835 eV
-198.6835 eV = -180.0592 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 7.3877 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)