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-2.011 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsSrBr3 |
Band Gap4.696 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 218.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 309.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 145.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 291.6 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 268.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 268.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 309.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 257.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 206.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 218.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 73.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 51.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 257.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 291.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 145.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 206.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 206.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 257.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 178.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 154.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 257.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 268.1 |
BN (mp-984) | <0 0 1> | <1 1 0> | 218.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 218.7 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 257.7 |
Al (mp-134) | <1 0 0> | <1 1 0> | 145.8 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 291.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 291.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 257.7 |
TeO2 (mp-2125) | <1 1 0> | <1 1 0> | 291.6 |
BN (mp-984) | <1 1 1> | <1 0 1> | 268.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 206.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 309.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 268.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 89.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 218.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 73.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 103.1 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 257.7 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 218.7 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 291.6 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 206.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 206.2 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 291.6 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 154.6 |
C (mp-66) | <1 1 0> | <1 0 0> | 309.2 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 309.2 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 72.9 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 51.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 154.6 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbSrCl3 (mp-998155) | 0.0477 | 0.041 | 3 |
RbTlBr3 (mp-998391) | 0.0338 | 0.024 | 3 |
RbPbBr3 (mp-998176) | 0.0380 | 0.039 | 3 |
MnInF3 (mp-998241) | 0.0369 | 0.031 | 3 |
MnInF3 (mp-1099572) | 0.0404 | 0.031 | 3 |
Ba2VFeO6 (mp-1096782) | 0.1784 | 0.101 | 4 |
Sr2FeWO6 (mp-555520) | 0.1049 | 0.204 | 4 |
Ba3Sr5Ti8O24 (mp-1075943) | 0.1861 | 0.008 | 4 |
LaSm(NiO3)2 (mp-1076325) | 0.1849 | 0.081 | 4 |
SrCa3Mn4O12 (mp-1076020) | 0.1769 | 0.103 | 4 |
Mn4N (mp-637576) | 0.2241 | 1.987 | 2 |
Fe2O3 (mp-1068212) | 0.2273 | 0.860 | 2 |
Fe4P (mp-20885) | 0.2375 | 0.695 | 2 |
Ni4O (mp-1094082) | 0.2380 | 1.616 | 2 |
Ni4N (mp-1094090) | 0.2380 | 0.067 | 2 |
La5Sm3Co7CuO24 (mp-1076171) | 0.1356 | 0.105 | 5 |
La5Sm3Ni7AgO24 (mp-1076249) | 0.1108 | 0.113 | 5 |
SrCaTiMnO6 (mp-1076384) | 0.1379 | 0.054 | 5 |
BaSr3Co2(CuO6)2 (mp-1076528) | 0.1374 | 0.072 | 5 |
Sr5Ca3Ti3Mn5O24 (mp-1075962) | 0.1282 | 0.052 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.6335 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Sr_sv Br |
Final Energy/Atom-3.5099 eV |
Corrected Energy-17.5496 eV
-17.5496 eV = -17.5496 eV (uncorrected energy)
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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)