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-2.703 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. |
Density3.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.458 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Group2/m |
Crystal Systemorthorhombic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 287.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 246.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 172.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 246.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 317.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 317.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 221.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 93.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 211.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 172.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 317.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 281.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 317.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 294.8 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 202.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 270.0 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 176.1 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 245.0 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 280.6 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 211.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 176.1 |
GaSe (mp-1943) | <1 1 1> | <0 1 1> | 245.0 |
BN (mp-984) | <0 0 1> | <1 1 0> | 202.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 287.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 230.4 |
Al (mp-134) | <1 0 0> | <0 1 0> | 281.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 317.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 67.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 281.8 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 176.1 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 245.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 221.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 287.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 287.9 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 281.8 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 176.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 287.9 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 176.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 221.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 287.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 221.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 140.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 67.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 57.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 221.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 281.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 230.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 140.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 221.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 147.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaGa4O7 (mp-17914) | 0.5164 | 0.000 | 3 |
SrGa4O7 (mp-18253) | 0.5242 | 0.000 | 3 |
ZnB4O7 (mp-558690) | 0.2656 | 0.058 | 3 |
NiB4O7 (mp-566135) | 0.5234 | 0.012 | 3 |
CaAl4O7 (mp-4867) | 0.4229 | 0.000 | 3 |
Zn3B7ClO13 (mp-23609) | 0.5929 | 0.001 | 4 |
BaZn2Si2O7 (mp-560441) | 0.5327 | 0.000 | 4 |
Fe3B7ClO13 (mp-566887) | 0.5918 | 0.000 | 4 |
Mn3B7ClO13 (mp-566077) | 0.5937 | 0.244 | 4 |
Co3B7ClO13 (mp-25674) | 0.5932 | 0.137 | 4 |
NaLiZnP2O7 (mp-676483) | 0.6688 | 0.002 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv B O |
Final Energy/Atom-8.0295 eV |
Corrected Energy-411.8041 eV
-411.8041 eV = -385.4165 eV (uncorrected energy) - 19.6641 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)