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-0.880 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density4.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuBr2 + RbBr |
Band Gap0.000 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 329.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 307.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 307.2 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 329.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 244.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 192.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 244.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 345.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 135.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 141.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 298.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 115.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 235.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 115.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 81.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 307.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 115.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 153.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 307.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 153.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 217.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 345.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 244.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 353.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 135.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 135.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 188.1 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 188.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 47.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 268.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 192.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 153.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 54.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 135.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 329.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 329.2 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 115.2 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 235.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 217.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 115.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 141.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 192.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 217.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 325.8 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 268.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 135.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 244.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 271.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 162.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 76.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
47 | 22 | 22 | 0 | 0 | 0 |
22 | 47 | 22 | 0 | 0 | 0 |
22 | 22 | 47 | 0 | 0 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
30.6 | -9.8 | -9.8 | 0 | 0 | 0 |
-9.8 | 30.6 | -9.8 | 0 | 0 | 0 |
-9.8 | -9.8 | 30.6 | 0 | 0 | 0 |
0 | 0 | 0 | 72.9 | 0 | 0 |
0 | 0 | 0 | 0 | 72.9 | 0 |
0 | 0 | 0 | 0 | 0 | 72.9 |
Shear Modulus GV13 GPa |
Bulk Modulus KV30 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR30 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH30 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlNiF3 (mp-998761) | 0.0175 | 0.011 | 3 |
TlZnF3 (mp-998745) | 0.0186 | 0.000 | 3 |
MgTlF3 (mp-998739) | 0.0190 | 0.000 | 3 |
KHfO3 (mp-998227) | 0.0176 | 0.037 | 3 |
TlCoF3 (mp-998160) | 0.0171 | 0.196 | 3 |
KNa7V8O24 (mp-1099664) | 0.0333 | 0.156 | 4 |
K5Na3Ta8O24 (mp-1076510) | 0.0283 | 0.006 | 4 |
Sr7CaTi8O24 (mp-1075922) | 0.0330 | 0.009 | 4 |
La7Sm(FeO3)8 (mp-1076382) | 0.0332 | 0.142 | 4 |
La5Sm3Cr8O24 (mp-1076603) | 0.0269 | 0.132 | 4 |
Mn4N (mp-637576) | 0.0401 | 1.987 | 2 |
Fe2O3 (mp-1068212) | 0.1090 | 0.860 | 2 |
Fe4P (mp-20885) | 0.1119 | 0.695 | 2 |
Ni4O (mp-1094082) | 0.1121 | 1.616 | 2 |
Ni4N (mp-1094090) | 0.1121 | 0.067 | 2 |
K5Na3Ta6Nb2O24 (mp-1099860) | 0.0254 | 0.012 | 5 |
K5Na3Ta2Nb6O24 (mp-1099712) | 0.0267 | 0.021 | 5 |
K5Na3Ta7NbO24 (mp-1076413) | 0.0263 | 0.009 | 5 |
La7SmMn6(FeO12)2 (mp-1076669) | 0.0270 | 0.226 | 5 |
La5Sm3Cr7FeO24 (mp-1075954) | 0.0261 | 0.131 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7169 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Cu_pv Br |
Final Energy/Atom-2.8785 eV |
Corrected Energy-14.3925 eV
-14.3925 eV = -14.3925 eV (uncorrected energy)
|
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)