Final Magnetic Moment9.000 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-2.429 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.519 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/m [12] |
Hall-C 2y |
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%)
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.003 | 269.9 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.006 | 269.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.012 | 329.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.012 | 132.4 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.013 | 149.9 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.014 | 90.0 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.019 | 269.9 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 0.021 | 263.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 0.022 | 105.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.024 | 179.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 0.032 | 316.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.036 | 264.9 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 0> | 0.036 | 181.9 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 0.040 | 125.6 |
WSe2 (mp-1821) | <1 1 1> | <0 1 0> | 0.040 | 263.6 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 0.046 | 158.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 -1> | 0.054 | 251.1 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 0.055 | 158.2 |
ZnO (mp-2133) | <1 0 0> | <1 1 -1> | 0.056 | 246.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 0.056 | 263.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.058 | 209.9 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.058 | 198.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.058 | 239.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.059 | 179.9 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.070 | 331.1 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 0.080 | 269.9 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 0.084 | 264.9 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.087 | 269.9 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 -1> | 0.091 | 313.9 |
Au (mp-81) | <1 1 1> | <1 0 1> | 0.094 | 244.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.097 | 132.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.097 | 198.7 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 1> | 0.098 | 244.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.102 | 209.9 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.110 | 269.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.111 | 303.2 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.119 | 242.6 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.129 | 331.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 0.129 | 188.4 |
MgO (mp-1265) | <1 1 1> | <1 0 -1> | 0.129 | 62.8 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 0.133 | 313.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 0.140 | 242.6 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 -1> | 0.140 | 62.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 0.141 | 188.4 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 0.142 | 263.6 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 -1> | 0.146 | 125.6 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.147 | 329.8 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 0.148 | 269.9 |
WSe2 (mp-1821) | <0 0 1> | <1 0 -1> | 0.149 | 125.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 -1> | 0.150 | 125.6 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.18 | 0.00 | 0.04 |
0.00 | 6.69 | -0.00 |
0.04 | -0.00 | 6.42 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.54 | 0.00 | 0.11 |
0.00 | 16.31 | -0.00 |
0.11 | -0.00 | 14.62 |
Polycrystalline dielectric constant
εpoly∞
5.77
|
Polycrystalline dielectric constant
εpoly
13.49
|
Refractive Index n2.40 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca2Cr3O8 (mvc-3578) | 0.1316 | 0.054 | 3 |
Ca2Ni3O8 (mvc-15993) | 0.1280 | 0.019 | 3 |
Ca2Co3O8 (mvc-15986) | 0.1175 | 0.000 | 3 |
Ca2Fe3O8 (mvc-14038) | 0.1383 | 0.036 | 3 |
Ca2Mn3O8 (mvc-14972) | 0.0164 | 0.000 | 3 |
Li4Nb(TeO4)3 (mp-759998) | 0.3726 | 0.088 | 4 |
Li3Cu(TeO3)4 (mp-761021) | 0.3826 | 0.102 | 4 |
Li2Co(WO4)2 (mp-556321) | 0.4030 | 0.000 | 4 |
MnZn2WO6 (mvc-6045) | 0.4021 | 0.064 | 4 |
Zn2MoWO6 (mvc-6039) | 0.4001 | 0.046 | 4 |
NiO2 (mvc-12901) | 0.5058 | 0.209 | 2 |
Pb2O3 (mp-20078) | 0.4409 | 0.009 | 2 |
Mn5O8 (mp-18922) | 0.3158 | 0.009 | 2 |
Ti4O7 (mp-12205) | 0.5098 | 0.005 | 2 |
Mn5O8 (mp-715008) | 0.3006 | 0.009 | 2 |
Li4MnSn(WO6)2 (mp-775961) | 0.4463 | 0.052 | 5 |
Li4MnCr(WO6)2 (mp-761370) | 0.4846 | 0.071 | 5 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.4200 | 0.058 | 5 |
Li4FeBi(TeO6)2 (mp-776005) | 0.4605 | 0.036 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.4903 | 0.033 | 5 |
Run TypeGGA+U |
Energy Cutoff700 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ca_sv Mn_pv O |
Final Energy/Atom-7.0770 eV |
Corrected Energy-102.6625 eV
-102.6625 eV = -92.0016 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 5.0426 eV (MP Advanced Correction)
|
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)