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 OrderingNM |
Formation Energy / Atom-2.683 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. |
Density6.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.670 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 Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 282.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 318.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 212.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 258.4 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 318.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 282.9 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 318.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 182.9 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 134.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 70.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 176.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 176.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 35.4 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 176.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 141.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 318.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 282.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 258.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 318.2 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 247.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 282.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 141.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 176.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 141.4 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 176.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 176.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 353.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 318.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 182.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 212.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 141.4 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 176.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 247.5 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 282.9 |
C (mp-66) | <1 0 0> | <0 1 0> | 318.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 141.4 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 176.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 318.2 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 176.8 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 212.1 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 282.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 70.7 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 35.4 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 129.2 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 247.5 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 35.4 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 247.5 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 282.9 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 35.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 282.9 |
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 |
---|---|---|---|
Ba4Pb3O10 (mp-752906) | 0.3217 | 0.014 | 3 |
Sr5Ir3O11 (mp-753021) | 0.4349 | 0.056 | 3 |
Ba4Hf3O10 (mp-779519) | 0.2733 | 0.006 | 3 |
Ba4Sn3O10 (mp-768510) | 0.3238 | 0.006 | 3 |
Sr3V2O7 (mp-25111) | 0.4724 | 0.000 | 3 |
SrEu2Al2O7 (mp-983228) | 0.5131 | 0.035 | 4 |
La3Ti2N3O4 (mp-754845) | 0.6002 | 0.061 | 4 |
Na2Ca2Ta3O10 (mp-20135) | 0.5966 | 0.060 | 4 |
K2RbMn2F7 (mp-558227) | 0.5364 | 0.000 | 4 |
K2RbMn2F7 (mp-613298) | 0.5380 | 0.000 | 4 |
Ba3CaZrWO9 (mp-736122) | 0.6819 | 0.168 | 5 |
Ba6Tb3Nb(SnO9)2 (mp-686370) | 0.7438 | 0.082 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Sn_d O |
Final Energy/Atom-6.3022 eV |
Corrected Energy-161.0845 eV
-161.0845 eV = -151.2524 eV (uncorrected energy) - 9.8321 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)