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-0.490 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density2.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb3H12N5 + Rb2Sn2H3N + H3N + RbN3 |
Band Gap2.542 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 MauguinP3 [147] |
Hall-P 3 |
Point Group3 |
Crystal Systemtrigonal |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 201.8 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 278.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 155.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 134.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 279.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 194.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 116.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 116.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 271.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 278.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 222.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 279.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 271.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 116.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 116.5 |
GaSe (mp-1943) | <1 1 0> | <1 1 1> | 234.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 159.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 233.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 159.9 |
BN (mp-984) | <1 1 0> | <1 0 0> | 271.9 |
BN (mp-984) | <1 1 1> | <1 0 1> | 278.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 67.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 233.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 278.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 279.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 279.7 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 278.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 67.3 |
Al (mp-134) | <1 1 1> | <1 0 0> | 116.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 271.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 279.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 116.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 159.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 271.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 349.5 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 222.9 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 194.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 279.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 234.7 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 278.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 194.2 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 77.7 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 77.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 67.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 233.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 67.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 359.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 116.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 194.2 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 67.3 |
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 |
---|---|---|---|
As2S2F3 (mp-27717) | 0.6735 | 0.070 | 3 |
Mo(SeCl6)2 (mp-568726) | 0.7001 | 0.032 | 3 |
Os(SeCl6)2 (mp-582444) | 0.7126 | 0.000 | 3 |
Re(SeCl6)2 (mp-652695) | 0.7124 | 0.004 | 3 |
As(S2F3)2 (mp-27578) | 0.7028 | 0.000 | 3 |
K2Sn(H2N)6 (mp-643371) | 0.5936 | 0.000 | 4 |
TeAs(Se2F3)2 (mp-650674) | 0.7063 | 0.086 | 4 |
SbS7IF6 (mp-555408) | 0.6702 | 0.000 | 4 |
SbAs3(S2F3)2 (mp-560107) | 0.6918 | 0.046 | 4 |
Te3As2(SF4)3 (mp-662789) | 0.7177 | 0.087 | 4 |
VF5 (mp-765932) | 0.7406 | 0.010 | 2 |
LiAsH6(OF2)3 (mp-556562) | 0.7423 | 0.014 | 5 |
Te2As2Se8S(OF6)2 (mp-557236) | 0.7164 | 0.075 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Sn_d H N |
Final Energy/Atom-4.8966 eV |
Corrected Energy-104.9946 eV
Uncorrected energy = -102.8286 eV
Composition-based energy adjustment (-0.361 eV/atom x 6.0 atoms) = -2.1660 eV
Corrected energy = -104.9946 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)