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-2.554 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. |
Density4.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.639 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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> | <0 0 1> | 223.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 223.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 327.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 279.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 196.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 262.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 262.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 65.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 327.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 55.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 327.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 223.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 262.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 253.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 327.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 223.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 131.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 327.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 327.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 65.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 327.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 327.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 65.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 327.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 55.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 65.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 279.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 327.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 327.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 223.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 262.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 65.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 279.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 262.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 223.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 196.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 223.5 |
BN (mp-984) | <0 0 1> | <1 0 1> | 258.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 196.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 223.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 167.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 223.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 167.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 65.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 279.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 131.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 223.5 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 227.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 196.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 223.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
27 | 11 | 4 | -0 | -1 | 0 |
11 | 27 | 4 | 0 | 1 | 0 |
4 | 4 | 19 | 0 | 0 | 0 |
-0 | 0 | 0 | 4 | 0 | 1 |
-1 | 1 | 0 | 0 | 4 | -0 |
0 | 0 | 0 | 1 | -0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
45.2 | -17.5 | -6.5 | 0.2 | 8.7 | 0 |
-17.5 | 45.2 | -6.5 | -0.2 | -8.7 | 0 |
-6.5 | -6.5 | 56.1 | 0 | 0 | 0 |
0.2 | -0.2 | 0 | 231.4 | 0 | -17.4 |
8.7 | -8.7 | 0 | 0 | 231.4 | 0.5 |
0 | 0 | 0 | -17.4 | 0.5 | 125.3 |
Shear Modulus GV7 GPa |
Bulk Modulus KV13 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR12 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH12 GPa |
Elastic Anisotropy0.77 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.16 | 0.00 | -0.00 |
0.00 | 2.16 | 0.00 |
-0.00 | 0.00 | 2.21 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.39 | 0.00 | -0.00 |
0.00 | 6.39 | 0.00 |
-0.00 | 0.00 | 7.09 |
Polycrystalline dielectric constant
εpoly∞
2.18
|
Polycrystalline dielectric constant
εpoly
6.62
|
Refractive Index n1.48 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsUF6 (mp-7489) | 0.1368 | 0.000 | 3 |
RbSbF6 (mp-9821) | 0.1988 | 0.000 | 3 |
KOsF6 (mp-7984) | 0.1450 | 0.000 | 3 |
CsBiF6 (mp-27422) | 0.1873 | 0.000 | 3 |
AsNF6 (mp-1078960) | 0.1926 | 0.661 | 3 |
Cs4TlSbCl12 (mp-650007) | 0.5773 | 0.000 | 4 |
Cs2TlSiH6 (mp-989560) | 0.7081 | 0.015 | 4 |
Cs2SeClF6 (mp-989544) | 0.7231 | 0.000 | 4 |
Cs4BiSbCl12 (mp-23583) | 0.6329 | 0.000 | 4 |
LiMgH6Ir (mp-866640) | 0.5480 | 0.000 | 4 |
Rb19O3 (mp-779582) | 0.6428 | 0.043 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Bi F |
Final Energy/Atom-4.2280 eV |
Corrected Energy-33.8238 eV
-33.8238 eV = -33.8238 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)