Final Magnetic Moment0.996 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.578 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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 ToRbNiF3 + Rb2NiF6 + RbF + KF |
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 MauguinFm3m [225] |
Hall-F 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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 79.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 112.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 79.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 112.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 316.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 79.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 112.0 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 137.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 158.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 223.9 |
BN (mp-984) | <0 0 1> | <1 1 1> | 137.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 237.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 137.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 237.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 316.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 237.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 316.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 316.7 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 137.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 316.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 316.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 316.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 158.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 79.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 112.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 79.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 316.7 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 223.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 158.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 223.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 79.2 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 112.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 158.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 237.5 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 158.3 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 316.7 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 237.5 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 79.2 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 112.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 158.3 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 316.7 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 112.0 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 223.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 79.2 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 112.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
47 | 39 | 18 | 0 | 0 | 0 |
39 | 47 | 18 | 0 | 0 | 0 |
18 | 18 | 73 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 4 | 0 |
0 | 0 | 0 | 0 | 0 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
72.8 | -59.9 | -3.1 | -0.0 | 0.0 | -0.0 |
-59.9 | 72.8 | -3.1 | 0.0 | -0.0 | 0.0 |
-3.1 | -3.1 | 15.2 | 0.0 | 0.0 | 0.0 |
-0.0 | 0.0 | 0.0 | 257.4 | -0.0 | 0.0 |
0.0 | -0.0 | 0.0 | -0.0 | 257.4 | -0.0 |
-0.0 | 0.0 | 0.0 | 0.0 | -0.0 | 38.8 |
Shear Modulus GV13 GPa |
Bulk Modulus KV35 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR35 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH35 GPa |
Elastic Anisotropy5.99 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cs3TbF6 (mp-696965) | 0.0664 | 0.000 | 3 |
Ba3WO6 (mp-25172) | 0.1177 | 0.068 | 3 |
Li6Br3N (mp-27508) | 0.0916 | 0.070 | 3 |
V(NF2)3 (mp-1078732) | 0.1503 | 1.442 | 3 |
K3AlF6 (mp-1095079) | 0.1394 | 0.000 | 3 |
Cs2TlInH6 (mp-996945) | 0.0070 | 0.009 | 4 |
Cs2KMnF6 (mp-628825) | 0.0070 | 0.045 | 4 |
Cs2KMnF6 (mp-561461) | 0.0068 | 0.045 | 4 |
KRb2CoF6 (mp-560385) | 0.0108 | 0.000 | 4 |
KRb2NiF6 (mp-621689) | 0.0026 | 0.006 | 4 |
K2NaVOF5 (mp-690635) | 0.4044 | 0.000 | 5 |
Cs2KZrOF5 (mp-40143) | 0.3422 | 0.000 | 5 |
KRb2ZrOF5 (mp-39542) | 0.3550 | 0.020 | 5 |
Cs2RbZrOF5 (mp-42022) | 0.3421 | 0.006 | 5 |
Cs2ZrTlOF5 (mp-42227) | 0.3745 | 0.017 | 5 |
Ba3LaZnReWO12 (mp-705508) | 0.7115 | 0.057 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: K_sv Rb_sv Ni_pv F |
Final Energy/Atom-4.0996 eV |
Corrected Energy-46.3085 eV
Uncorrected energy = -40.9955 eV
Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV
Composition-based energy adjustment (-2.541 eV/atom x 1.0 atoms) = -2.5410 eV
Corrected energy = -46.3085 eV
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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)