Final Magnetic Moment25.001 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-1.618 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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. |
Density3.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr5O12 + MnO2 + O2 |
Band Gap0.190 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 [1] |
HallP 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 260.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 179.0 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 198.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 154.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 154.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 257.0 |
BN (mp-984) | <1 1 0> | <0 1 0> | 260.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 257.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 205.6 |
Al (mp-134) | <1 1 1> | <0 1 1> | 201.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 308.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 257.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 86.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 186.2 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 260.8 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 186.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 51.4 |
C (mp-66) | <1 1 0> | <0 1 1> | 201.9 |
C (mp-66) | <1 1 1> | <0 1 0> | 86.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 173.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 257.0 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 260.8 |
PbS (mp-21276) | <1 1 1> | <0 1 0> | 260.8 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 260.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 173.9 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 257.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 257.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 51.4 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 86.9 |
PbSe (mp-2201) | <1 1 1> | <0 1 0> | 260.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 308.4 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 1> | 201.9 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 186.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 201.9 |
Au (mp-81) | <1 1 1> | <1 0 0> | 179.0 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 260.8 |
CdSe (mp-2691) | <1 1 1> | <0 1 0> | 260.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 257.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 154.2 |
WSe2 (mp-1821) | <0 0 1> | <0 1 1> | 201.9 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 257.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 0 1> | 154.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 86.9 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 0> | 86.9 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 154.2 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 154.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 186.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 308.4 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 154.2 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 260.8 |
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 |
---|---|---|---|
Ti7Cr12O48 (mp-853216) | 0.3756 | 0.084 | 3 |
Fe2(TeO4)3 (mvc-7929) | 0.4770 | 0.209 | 3 |
Fe2(WO4)3 (mvc-8014) | 0.4321 | 0.124 | 3 |
Fe2(MoO4)3 (mvc-8023) | 0.4057 | 0.047 | 3 |
Cr3(FeO6)2 (mvc-7922) | 0.4668 | 0.031 | 3 |
Li3V3P8O29 (mp-766675) | 0.4428 | 0.054 | 4 |
Li3V3P8O29 (mp-850234) | 0.4336 | 0.048 | 4 |
LiNb7V12O48 (mp-775662) | 0.3183 | 0.072 | 4 |
Li3V3P8O29 (mp-766717) | 0.4324 | 0.049 | 4 |
Li3V3P8O29 (mp-762960) | 0.4522 | 0.051 | 4 |
Cr19O48 (mp-850874) | 0.3610 | 0.097 | 2 |
Cr19O48 (mp-780521) | 0.1759 | 0.085 | 2 |
Cr5O12 (mp-19575) | 0.7331 | 0.025 | 2 |
CsScP2(HO4)2 (mp-543046) | 0.5896 | 0.000 | 5 |
LiBS4(ClO3)4 (mp-555090) | 0.6157 | 0.005 | 5 |
LiSn2P4H3O16 (mp-754500) | 0.5618 | 0.059 | 5 |
LiVSO4F3 (mp-769603) | 0.6324 | 0.048 | 5 |
SnP4H8N2O13 (mp-603633) | 0.5483 | 0.010 | 5 |
Ti2P4H9C2NO16 (mp-709069) | 0.5074 | 0.039 | 6 |
VBP2H5NO9 (mp-25798) | 0.5730 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.5459 | 0.000 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.5743 | 0.027 | 6 |
CsFeBP2HO9 (mp-761395) | 0.6051 | 0.000 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.6309 | 0.050 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Mn_pv Cr_pv O |
Final Energy/Atom-6.8093 eV |
Corrected Energy-525.8540 eV
-525.8540 eV = -456.2221 eV (uncorrected energy) - 35.9220 eV (MP Advanced Correction) - 33.7099 eV (MP Anion 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)