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-1.940 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density3.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbCaBr3 |
Band Gap4.131 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%)
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 329.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 65.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 46.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 329.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 233.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 263.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 280.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 139.9 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 329.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 93.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 131.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 46.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 46.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 233.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 65.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 233.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 326.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 197.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 197.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 263.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 233.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 326.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 233.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 263.9 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 65.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 233.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 263.7 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 197.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 263.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 161.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 279.8 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 242.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 233.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 329.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 65.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 46.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 186.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 326.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 186.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 233.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 46.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 279.8 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 329.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 186.5 |
Al (mp-134) | <1 0 0> | <1 1 0> | 65.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 46.6 |
Al (mp-134) | <1 1 1> | <1 0 0> | 233.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 326.4 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 242.5 |
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 |
---|---|---|---|
KCaBr3 (mp-998749) | 0.0413 | 0.055 | 3 |
RbTlBr3 (mp-998391) | 0.0441 | 0.024 | 3 |
CsCaI3 (mp-998333) | 0.0226 | 0.021 | 3 |
RbCaI3 (mp-998325) | 0.0410 | 0.046 | 3 |
RbInBr3 (mp-998194) | 0.0285 | 0.041 | 3 |
BaSr7(FeO3)8 (mp-1099685) | 0.1516 | 0.004 | 4 |
Sr2FeWO6 (mp-555520) | 0.0947 | 0.204 | 4 |
K5Na3Nb8O24 (mp-1076335) | 0.1509 | 0.024 | 4 |
LaSm(NiO3)2 (mp-1076325) | 0.1472 | 0.081 | 4 |
SrCa3Mn4O12 (mp-1076020) | 0.1458 | 0.103 | 4 |
Mn4N (mp-637576) | 0.1876 | 1.987 | 2 |
Fe2O3 (mp-1068212) | 0.1932 | 0.860 | 2 |
Fe4P (mp-20885) | 0.2038 | 0.695 | 2 |
Ni4O (mp-1094082) | 0.2040 | 1.616 | 2 |
Ni4N (mp-1094090) | 0.2040 | 0.067 | 2 |
La5Sm3Co7CuO24 (mp-1076171) | 0.1068 | 0.105 | 5 |
La3SmV2Cr2O12 (mp-1076218) | 0.1141 | 0.132 | 5 |
La5Sm3Ni7AgO24 (mp-1076249) | 0.1151 | 0.113 | 5 |
Sr5Ca3Mn4(FeO6)4 (mp-1076796) | 0.1088 | 0.050 | 5 |
Sr5Ca3Ti3Mn5O24 (mp-1075962) | 0.1087 | 0.052 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.6456 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Ca_sv Br |
Final Energy/Atom-3.5190 eV |
Corrected Energy-17.5948 eV
-17.5948 eV = -17.5948 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)