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-2.345 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. |
Density7.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.404 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.001 | 61.5 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.001 | 76.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.001 | 138.3 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.011 | 76.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.016 | 76.8 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.017 | 61.5 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 0.017 | 119.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.018 | 76.8 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.020 | 61.5 |
CaF2 (mp-2741) | <1 1 1> | <1 0 1> | 0.021 | 158.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.021 | 138.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 0.022 | 270.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.029 | 183.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.030 | 138.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.032 | 256.3 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.032 | 76.8 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.033 | 51.8 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.034 | 199.7 |
GaP (mp-2490) | <1 1 1> | <1 0 1> | 0.044 | 158.8 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.045 | 215.1 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.051 | 215.1 |
Au (mp-81) | <1 1 1> | <1 0 1> | 0.052 | 119.1 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.052 | 30.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.055 | 169.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.055 | 169.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.060 | 76.8 |
WS2 (mp-224) | <1 0 1> | <1 1 1> | 0.061 | 324.1 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.064 | 30.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 0.074 | 278.0 |
WS2 (mp-224) | <1 1 0> | <1 1 0> | 0.076 | 155.4 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 0.079 | 238.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.079 | 138.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 0.080 | 278.0 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.081 | 207.1 |
C (mp-66) | <1 1 0> | <1 0 1> | 0.083 | 238.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.086 | 199.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.088 | 109.8 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 1> | 0.095 | 278.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.097 | 256.3 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.100 | 146.5 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.103 | 276.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.105 | 198.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.112 | 292.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 0.116 | 276.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.118 | 169.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.118 | 158.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.118 | 30.7 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.119 | 61.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.121 | 291.9 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 0.136 | 216.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
158 | 81 | 27 | 0 | 0 | 0 |
81 | 158 | 27 | 0 | 0 | 0 |
27 | 27 | 75 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 78 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.8 | -4.3 | -1.6 | 0 | 0 | 0 |
-4.3 | 8.8 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 14.5 | 0 | 0 | 0 |
0 | 0 | 0 | 51.6 | 0 | 0 |
0 | 0 | 0 | 0 | 51.6 | 0 |
0 | 0 | 0 | 0 | 0 | 12.8 |
Shear Modulus GV40 GPa |
Bulk Modulus KV73 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR58 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH66 GPa |
Elastic Anisotropy2.09 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.12 | 0.00 | 0.00 |
0.00 | 6.12 | 0.00 |
0.00 | 0.00 | 5.25 |
Dielectric Tensor εij (total) |
||
---|---|---|
30.48 | 0.00 | 0.00 |
0.00 | 30.48 | 0.00 |
0.00 | 0.00 | 18.16 |
Polycrystalline dielectric constant
εpoly∞
5.83
|
Polycrystalline dielectric constant
εpoly
26.38
|
Refractive Index n2.42 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsCu4S3 (mp-7785) | 0.1596 | 0.054 | 3 |
RbCu4S3 (mp-1025519) | 0.2854 | 0.000 | 3 |
CsCu4Se3 (mp-505198) | 0.2443 | 0.004 | 3 |
Bi3BrO4 (mp-866311) | 0.2713 | 0.000 | 3 |
RbCu4Se3 (mp-1078762) | 0.3202 | 0.000 | 3 |
TmBi2BrO4 (mp-546350) | 0.0789 | 0.000 | 4 |
ErBi2BrO4 (mp-546621) | 0.0529 | 0.000 | 4 |
HoBi2BrO4 (mp-546625) | 0.0657 | 0.000 | 4 |
TbBi2BrO4 (mp-549475) | 0.0769 | 0.000 | 4 |
DyBi2BrO4 (mp-552992) | 0.0128 | 0.000 | 4 |
YCu2Bi2(SeO2)2 (mp-550306) | 0.5558 | 0.000 | 5 |
YFe2Bi2(SeO2)2 (mp-1022730) | 0.5498 | 0.180 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Bi Br O |
Final Energy/Atom-6.4528 eV |
Corrected Energy-54.4313 eV
-54.4313 eV = -51.6222 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
|
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)