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-0.901 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. |
Density5.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.709 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 MauguinI4/mmm [139] |
Hall-I 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 279.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 224.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 314.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 131.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 93.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 112.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 314.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 251.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 314.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 93.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 314.3 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 131.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 93.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 112.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 279.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 279.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 314.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 93.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 314.3 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 224.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 251.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 93.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 251.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 314.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 224.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 188.6 |
BN (mp-984) | <1 0 1> | <1 0 1> | 224.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 224.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 314.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 314.3 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 263.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 62.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 62.9 |
Al (mp-134) | <1 0 0> | <1 1 0> | 131.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 188.6 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 186.0 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 131.5 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 251.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 279.0 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 314.3 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 314.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 279.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 314.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 279.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 314.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 279.0 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 93.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 62.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 188.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
19 | 11 | 16 | 0 | 0 | 0 |
11 | 19 | 16 | 0 | 0 | 0 |
16 | 16 | 36 | 0 | 0 | 0 |
0 | 0 | 0 | 3 | 0 | 0 |
0 | 0 | 0 | 0 | 3 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
89.5 | -27.2 | -27.6 | 0.0 | -0.0 | -0.0 |
-27.2 | 89.5 | -27.6 | -0.0 | 0.0 | -0.0 |
-27.6 | -27.6 | 52.2 | -0.0 | -0.0 | 0.0 |
0.0 | -0.0 | -0.0 | 374.0 | -0.0 | -0.0 |
-0.0 | 0.0 | -0.0 | -0.0 | 374.0 | -0.0 |
-0.0 | -0.0 | 0.0 | -0.0 | -0.0 | 299.4 |
Shear Modulus GV4 GPa |
Bulk Modulus KV18 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR15 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH16 GPa |
Elastic Anisotropy0.86 |
Poisson's Ratio0.40 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
11.69 | 0.00 | 0.00 |
0.00 | 11.69 | 0.00 |
0.00 | 0.00 | 3.76 |
Dielectric Tensor εij (total) |
||
---|---|---|
22.61 | 0.00 | 0.00 |
0.00 | 22.61 | 0.00 |
0.00 | 0.00 | 17.08 |
Polycrystalline dielectric constant
εpoly∞
9.05
|
Polycrystalline dielectric constant
εpoly
20.76
|
Refractive Index n3.01 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbCuF3 (mp-8858) | 0.5308 | 0.000 | 3 |
CsAgCl3 (mp-28610) | 0.3165 | 0.000 | 3 |
CsAuCl3 (mp-23484) | 0.2039 | 0.000 | 3 |
BaTiO3 (mp-5777) | 0.7401 | 0.000 | 3 |
CsAuI3 (mp-28453) | 0.0774 | 0.000 | 3 |
Ba2UCuO6 (mp-9238) | 0.6449 | 0.032 | 4 |
Cs2AgAuCl6 (mp-567776) | 0.1845 | 0.000 | 4 |
Ba2CuWO6 (mp-505618) | 0.6688 | 0.040 | 4 |
Ba2CuTeO6 (mp-10335) | 0.6441 | 0.018 | 4 |
Cs2HgPdCl6 (mp-1079232) | 0.1539 | 0.002 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Au Br |
Final Energy/Atom-2.7170 eV |
Corrected Energy-27.1696 eV
-27.1696 eV = -27.1696 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)