Final Magnetic Moment5.005 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-2.179 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density3.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 + MnO2 + LiPO3 + O2 |
Band Gap0.000 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 [4] |
HallP 2yb |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 329.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 296.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 152.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 197.9 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 223.6 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 223.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 296.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 263.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 298.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 329.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 288.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 223.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 132.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 100.3 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 303.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 238.0 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 211.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 254.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 223.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 317.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 230.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 163.0 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 223.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 244.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 263.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 329.9 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 303.6 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 223.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 303.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 329.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 288.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 329.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 203.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 305.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 362.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 144.3 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 149.0 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 303.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 72.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 203.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 200.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 216.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 230.9 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 223.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 216.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 329.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 200.5 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 164.9 |
TePb (mp-19717) | <1 1 0> | <1 1 -1> | 244.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 216.4 |
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 |
---|---|---|---|
Cr3(P2O7)2 (mp-569271) | 0.5487 | 0.001 | 3 |
Cr3InO8 (mp-569317) | 0.5312 | 0.104 | 3 |
Li2Cr4O13 (mp-770390) | 0.5593 | 0.020 | 3 |
Cr3CuO8 (mp-561826) | 0.5477 | 0.049 | 3 |
Cr3(P2O7)2 (mp-774562) | 0.5505 | 0.001 | 3 |
Li7V16(PO4)24 (mp-850007) | 0.4709 | 0.018 | 4 |
LiSn2(PO4)3 (mp-27094) | 0.4325 | 0.000 | 4 |
LiFe2(PO4)3 (mp-31778) | 0.4405 | 0.095 | 4 |
LiMn2(PO4)3 (mp-776889) | 0.4376 | 0.020 | 4 |
LiCr2(PO4)3 (mp-31667) | 0.4545 | 0.031 | 4 |
FeO2 (mvc-11999) | 0.7062 | 0.720 | 2 |
CrO2 (mvc-11581) | 0.6527 | 0.166 | 2 |
VO2 (mp-777469) | 0.6587 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6310 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6385 | 0.281 | 2 |
VCrP2(HO5)2 (mp-766804) | 0.5266 | 0.046 | 5 |
Li3Cr13Ni3(SO4)24 (mp-743984) | 0.5257 | 0.009 | 5 |
Li3Cr4P2O8F9 (mp-762697) | 0.5305 | 0.193 | 5 |
LiNbSn3(PO4)6 (mp-759486) | 0.5292 | 0.017 | 5 |
LiMgCr3(SO4)6 (mp-694995) | 0.5240 | 0.319 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5245 | 0.257 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5680 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6287 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6287 | 0.331 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6256 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7499 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-6.8557 eV |
Corrected Energy-226.4402 eV
-226.4402 eV = -205.6710 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 6.7234 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)