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-1.818 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density8.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2BiO5 + Mn3O4 + Bi2O3 |
Band Gap1.570 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
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SubclassificationNLC†
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 0.002 | 64.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.012 | 328.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 1> | 0.016 | 127.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.025 | 109.4 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 0.031 | 273.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 0.031 | 127.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 0.032 | 257.9 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.034 | 218.8 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.035 | 328.2 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.038 | 110.3 |
C (mp-66) | <1 0 0> | <1 1 1> | 0.042 | 127.4 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 0.043 | 88.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 1> | 0.049 | 127.4 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 -1> | 0.054 | 111.7 |
WSe2 (mp-1821) | <0 0 1> | <1 0 -1> | 0.059 | 193.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 -1> | 0.059 | 193.4 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 0.062 | 213.2 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 0.064 | 254.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.076 | 266.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.079 | 328.2 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 0.083 | 193.4 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 0.090 | 254.8 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 1> | 0.091 | 254.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.102 | 328.2 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 0.105 | 88.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 0.106 | 88.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.106 | 88.9 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.108 | 54.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 -1> | 0.111 | 64.5 |
NaCl (mp-22862) | <1 0 0> | <1 0 -1> | 0.121 | 64.5 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 0.124 | 88.9 |
ZnO (mp-2133) | <1 1 1> | <1 1 1> | 0.127 | 127.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 0.131 | 129.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.132 | 164.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 0.135 | 64.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 0.140 | 193.4 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.141 | 266.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.150 | 273.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 -1> | 0.150 | 64.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 -1> | 0.159 | 129.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 0.163 | 88.9 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 0.168 | 64.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.172 | 109.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 0.172 | 54.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.177 | 88.9 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.179 | 109.4 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 0.180 | 193.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.183 | 273.5 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 0.189 | 91.2 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.192 | 88.9 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ScBiO3 (mp-555313) | 0.3957 | 0.034 | 3 |
ScBiO3 (mp-555769) | 0.3561 | 0.034 | 3 |
CrBiO3 (mp-24902) | 0.2448 | 0.023 | 3 |
Cd3TeO6 (mp-14243) | 0.4335 | 0.000 | 3 |
MnBiO3 (mp-565690) | 0.0655 | 0.028 | 3 |
Ca2TaWO6 (mvc-5962) | 0.3547 | 0.105 | 4 |
MnCo(BiO3)2 (mp-554444) | 0.1645 | 0.029 | 4 |
MnNi(BiO3)2 (mp-25020) | 0.2347 | 0.023 | 4 |
Ca2CrWO6 (mvc-5908) | 0.3626 | 0.034 | 4 |
Ca2MoWO6 (mvc-5988) | 0.3625 | 0.026 | 4 |
Pb3O4 (mp-636813) | 0.5385 | 0.038 | 2 |
Pb2O3 (mp-20078) | 0.5076 | 0.009 | 2 |
Mn5O8 (mp-18922) | 0.5059 | 0.009 | 2 |
Te2Ir (mp-1551) | 0.6195 | 0.006 | 2 |
Mn5O8 (mp-715008) | 0.5049 | 0.009 | 2 |
SrLaMnMoO6 (mp-690552) | 0.4390 | 0.050 | 5 |
Sr5La3Mn4(WO6)4 (mp-694898) | 0.4166 | 0.038 | 5 |
CaLaTaCrO6 (mvc-10008) | 0.4629 | 0.035 | 5 |
LaMgFeCuO6 (mvc-8936) | 0.4302 | 0.092 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.4515 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Bi O |
Final Energy/Atom-6.6394 eV |
Corrected Energy-147.9380 eV
-147.9380 eV = -132.7871 eV (uncorrected energy) - 8.4275 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)