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-2.004 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density4.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb2(ReS2)3 + Rb2SO4 + RbReO4 + ReS2 |
Band Gap2.801 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 226.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 134.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 134.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 286.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 134.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 226.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 226.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 226.7 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 294.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 226.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 67.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 286.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 286.1 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 242.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 302.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 208.1 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 104.0 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 98.1 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 208.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 302.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 214.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 302.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 242.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 226.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 226.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 134.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 286.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 226.7 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 294.4 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 201.6 |
TeO2 (mp-2125) | <1 1 1> | <0 0 1> | 201.6 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 242.2 |
SiC (mp-7631) | <1 1 1> | <1 0 1> | 242.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 201.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 196.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 134.4 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 201.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 268.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 286.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 134.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 226.7 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 294.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 201.6 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 286.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 152.2 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 286.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 134.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 151.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 286.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 268.8 |
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 |
---|---|---|---|
KMnO4 (mp-704731) | 0.5468 | 0.028 | 3 |
Be(HO)2 (mp-625837) | 0.5351 | 0.040 | 3 |
CsTlBr4 (mp-573702) | 0.5155 | 0.000 | 3 |
CsTlI4 (mp-28332) | 0.5448 | 0.040 | 3 |
VOF3 (mp-764269) | 0.5451 | 0.025 | 3 |
PClOF2 (mp-558681) | 0.6016 | 0.000 | 4 |
CsPPbS4 (mp-562569) | 0.5894 | 0.000 | 4 |
RbCrClO3 (mp-566299) | 0.3439 | 0.097 | 4 |
RePbClO4 (mp-560625) | 0.5691 | 0.011 | 4 |
KCrClO3 (mp-25497) | 0.3272 | 0.106 | 4 |
SiBr2 (mp-504902) | 0.6541 | 0.039 | 2 |
SiI2 (mp-541053) | 0.6421 | 0.026 | 2 |
CuCl4 (mp-32829) | 0.6019 | 0.099 | 2 |
VCl4 (mp-570763) | 0.5963 | 0.004 | 2 |
SiI3 (mp-1078195) | 0.6641 | 0.000 | 2 |
RbCS(OF)3 (mp-6858) | 0.6506 | 0.111 | 5 |
FeH24C8(NCl2)2 (mp-600165) | 0.6531 | 0.132 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.6322 | 0.143 | 5 |
H10C3NClO4 (mp-554570) | 0.6747 | 0.586 | 5 |
H12C4NClO4 (mp-24767) | 0.6403 | 0.554 | 5 |
BH11C4NClF4 (mp-559235) | 0.6835 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.6603 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Re_pv S O |
Final Energy/Atom-6.9436 eV |
Corrected Energy-176.9027 eV
Uncorrected energy = -166.6467 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -176.9027 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)