Final Magnetic Moment0.002 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-0.705 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.737 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 177.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 258.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 230.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 230.9 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 185.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 278.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 258.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 177.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 230.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 230.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 193.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 230.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 230.9 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 230.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 206.8 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 307.9 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 185.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 193.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 307.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 185.5 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 206.8 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 206.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 310.2 |
Al (mp-134) | <1 1 0> | <0 1 0> | 230.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 307.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 177.9 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 307.9 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 185.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 258.5 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 230.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 307.9 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 278.2 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 154.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 154.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 51.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 258.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 193.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 177.9 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 185.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 155.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 155.1 |
LaF3 (mp-905) | <0 0 1> | <0 1 0> | 307.9 |
LaF3 (mp-905) | <1 0 1> | <0 1 1> | 278.2 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 258.5 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 258.5 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 177.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 258.5 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 278.2 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 307.9 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 185.5 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.74 | 0.00 | 0.00 |
0.00 | 8.85 | 0.00 |
0.00 | 0.00 | 11.25 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.19 | 0.00 | 0.00 |
0.00 | 15.99 | 0.00 |
0.00 | 0.00 | 34.51 |
Polycrystalline dielectric constant
εpoly∞
7.94
|
Polycrystalline dielectric constant
εpoly
18.89
|
Refractive Index n2.82 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb(SeCl)2 (mp-27361) | 0.6796 | 0.008 | 3 |
Nb(SCl)2 (mp-27362) | 0.6355 | 0.000 | 3 |
MoS2Cl3 (mp-27866) | 0.5452 | 0.000 | 3 |
Nb(SeBr)2 (mp-541667) | 0.6833 | 0.000 | 3 |
Nb(SBr)2 (mp-1079487) | 0.6784 | 0.000 | 3 |
K2Te3 (mp-7289) | 0.1973 | 0.000 | 2 |
Cs2Te3 (mp-505634) | 0.5668 | 0.000 | 2 |
PrP2 (mp-1095637) | 0.5741 | 0.001 | 2 |
K2Se3 (mp-7670) | 0.5501 | 0.000 | 2 |
CeP2 (mp-568080) | 0.6020 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Te |
Final Energy/Atom-2.9836 eV |
Corrected Energy-59.6726 eV
-59.6726 eV = -59.6726 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)