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-1.510 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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 ToRb6Br4O + Rb2O |
Band Gap0.659 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 0 1> | 101.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 214.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 203.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 194.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 97.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 306.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 153.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 97.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 91.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 291.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 337.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 275.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 153.2 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 275.8 |
BN (mp-984) | <1 0 0> | <1 1 0> | 137.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 245.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 245.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 337.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 183.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 91.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 97.1 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 203.6 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 153.2 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 306.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 306.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 153.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 275.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 275.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 97.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 137.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 214.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 245.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 275.8 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 137.3 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 91.9 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 214.5 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 214.5 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 214.5 |
NdGaO3 (mp-3196) | <1 1 1> | <1 1 0> | 137.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 214.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 153.2 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 101.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 306.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 194.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 291.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 214.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 153.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
29 | 7 | 15 | 0 | 0 | 0 |
7 | 29 | 15 | 0 | 0 | 0 |
15 | 15 | 36 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
42.8 | -1.7 | -16.6 | 0 | 0 | 0 |
-1.7 | 42.8 | -16.6 | 0 | 0 | 0 |
-16.6 | -16.6 | 41.1 | 0 | 0 | 0 |
0 | 0 | 0 | 106.9 | 0 | 0 |
0 | 0 | 0 | 0 | 106.9 | 0 |
0 | 0 | 0 | 0 | 0 | 283.7 |
Shear Modulus GV8 GPa |
Bulk Modulus KV19 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR18 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH18 GPa |
Elastic Anisotropy1.01 |
Poisson's Ratio0.31 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.75 | -0.00 | -0.00 |
-0.00 | 2.75 | -0.00 |
-0.00 | -0.00 | 2.84 |
Dielectric Tensor εij (total) |
||
---|---|---|
20.24 | -0.00 | -0.00 |
-0.00 | 20.24 | -0.00 |
-0.00 | -0.00 | 7.00 |
Polycrystalline dielectric constant
εpoly∞
2.78
|
Polycrystalline dielectric constant
εpoly
15.83
|
Refractive Index n1.67 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K2ZnF4 (mp-9583) | 0.0591 | 0.000 | 3 |
K2CuF4 (mp-5699) | 0.0497 | 0.007 | 3 |
Rb2MnCl4 (mp-22978) | 0.0240 | 0.000 | 3 |
K2CoF4 (mp-557427) | 0.0584 | 0.054 | 3 |
Rb2MnCl4 (mp-656045) | 0.0569 | 0.000 | 3 |
Pr2AlNO3 (mp-1025277) | 0.5394 | 0.071 | 4 |
Ce2AlNO3 (mp-1025275) | 0.4055 | 0.102 | 4 |
Eu2AlNO3 (mp-1025206) | 0.3396 | 0.121 | 4 |
Rb2Cr(BrCl)2 (mp-1025321) | 0.2678 | 0.006 | 4 |
Nd2AlNO3 (mp-546679) | 0.5648 | 0.077 | 4 |
SrLiLa3MnO8 (mp-767057) | 0.6034 | 0.019 | 5 |
SrLiLa3MnO8 (mp-779988) | 0.4604 | 0.025 | 5 |
SrLiLa3FeO8 (mp-767455) | 0.6938 | 0.010 | 5 |
SrLi4La15(CoO8)4 (mp-767969) | 0.7113 | 0.019 | 5 |
Sr5La5Cu(NiO5)4 (mp-690554) | 0.3948 | 0.044 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Br O |
Final Energy/Atom-3.1442 eV |
Corrected Energy-23.7647 eV
Uncorrected energy = -22.0097 eV
Composition-based energy adjustment (-0.687 eV/atom x 1.0 atoms) = -0.6870 eV
Composition-based energy adjustment (-0.534 eV/atom x 2.0 atoms) = -1.0680 eV
Corrected energy = -23.7647 eV
|
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)