Final Magnetic Moment1.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.287 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. |
Density4.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.435 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 153.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 204.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 153.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 128.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 128.0 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 145.9 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 46.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 122.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 183.8 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 198.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 204.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 42.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 213.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 197.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 91.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 315.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 170.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 169.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 51.2 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 99.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 85.3 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 264.0 |
SiO2 (mp-6930) | <0 0 1> | <1 -1 1> | 294.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 198.0 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 0> | 143.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 281.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 266.6 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 333.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 170.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 281.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 204.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 194.5 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 84.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 30.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 42.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 51.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 91.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 275.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 128.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 141.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 310.9 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 128.0 |
InAs (mp-20305) | <1 0 0> | <1 -1 1> | 262.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 170.6 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 341.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 197.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 91.9 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 0> | 201.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 170.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 170.6 |
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) |
||
---|---|---|
3.60 | 0.16 | 0.02 |
0.16 | 3.28 | -0.44 |
0.02 | -0.44 | 3.91 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.47 | -0.35 | -0.19 |
-0.35 | 5.29 | -0.51 |
-0.19 | -0.51 | 8.69 |
Polycrystalline dielectric constant
εpoly∞
3.59
|
Polycrystalline dielectric constant
εpoly
7.15
|
Refractive Index n1.90 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiCuF6 (mp-1025502) | 0.3717 | 0.000 | 3 |
AgPdF6 (mp-31215) | 0.3166 | 0.000 | 3 |
CuSnF6 (mp-4701) | 0.3281 | 0.000 | 3 |
CuMoF6 (mp-611706) | 0.2650 | 0.000 | 3 |
TiAgF6 (mp-10810) | 0.2430 | 0.005 | 3 |
Cs2ZrCu3F12 (mp-9202) | 0.6344 | 0.002 | 4 |
CrTe(WO6)2 (mp-775790) | 0.6843 | 0.099 | 4 |
KCrCuF6 (mp-559305) | 0.7183 | 0.056 | 4 |
Cs2LiAl3F12 (mp-13634) | 0.6057 | 0.000 | 4 |
KCrCuF6 (mp-651691) | 0.7242 | 0.056 | 4 |
MnF3 (mp-766789) | 0.3608 | 0.364 | 2 |
NiF3 (mp-614777) | 0.5136 | 0.082 | 2 |
NiF3 (mp-561428) | 0.6109 | 0.000 | 2 |
RhF3 (mp-21208) | 0.6041 | 0.106 | 2 |
TeO3 (mp-2552) | 0.6101 | 0.020 | 2 |
CsMnMo(OF)3 (mp-699398) | 0.7396 | 0.070 | 5 |
CsTiNb(O2F)2 (mp-684745) | 0.7035 | 0.018 | 5 |
TiTlWO5F (mp-690560) | 0.6940 | 0.000 | 5 |
CsTiCuOF5 (mp-677489) | 0.7442 | 0.054 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: F Ag Sn_d |
Final Energy/Atom-4.2077 eV |
Corrected Energy-33.6619 eV
-33.6619 eV = -33.6619 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)