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 OrderingUnknown |
Formation Energy / Atom-0.076 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. |
Density6.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.085 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 MauguinP42/ncm [138] |
HallP 4n 2ab 1n |
Point Group4/mmm |
Crystal Systemtetragonal |
sign indicates spin ↑ ↓
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 318.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 106.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 106.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 190.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 106.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 63.6 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 275.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 275.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 106.0 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 275.7 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 106.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 254.5 |
Si (mp-149) | <1 1 1> | <0 0 1> | 254.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 148.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 296.9 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 275.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 275.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 233.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 106.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.9 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 190.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 144.6 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 148.5 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 138.2 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 275.7 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 148.5 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 97.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 97.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 275.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 190.9 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 293.3 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 289.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 339.3 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 275.7 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 318.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 190.9 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 106.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 190.9 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 318.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 97.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 106.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 69.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 127.3 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 169.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 190.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 275.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 42.4 |
C (mp-48) | <1 0 1> | <0 0 1> | 318.1 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 195.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
8 | -1 | 2 | 0 | 0 | 0 |
-1 | 8 | 2 | 0 | 0 | 0 |
2 | 2 | 3 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | -1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
156.1 | 34 | -100.5 | 0 | 0 | 0 |
34 | 156.1 | -100.5 | 0 | 0 | 0 |
-100.5 | -100.5 | 452.5 | 0 | 0 | 0 |
0 | 0 | 0 | 737.1 | 0 | 0 |
0 | 0 | 0 | 0 | 737.1 | 0 |
0 | 0 | 0 | 0 | 0 | -839.8 |
Shear Modulus GV1 GPa |
Bulk Modulus KV3 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH2 GPa |
Elastic Anisotropy-2.39 |
Poisson's Ratio0.18 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.00 | 0.00 | 0.00 |
0.00 | 5.00 | 0.00 |
0.00 | 0.00 | 4.01 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.58 | 0.00 | -0.00 |
0.00 | 5.58 | 0.00 |
-0.00 | 0.00 | 4.11 |
Polycrystalline dielectric constant
εpoly∞
4.67
|
Polycrystalline dielectric constant
εpoly
5.09
|
Refractive Index n2.16 |
Potentially ferroelectric?True |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AuBr (mp-505366) | 0.1447 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: I Au |
Final Energy/Atom-2.4723 eV |
Corrected Energy-19.7782 eV
-19.7782 eV = -19.7782 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)