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-0.443 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. |
Density5.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.786 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 227.5 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 258.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 260.0 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 190.4 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 224.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 172.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 332.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 332.7 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 332.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 332.7 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 130.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 118.8 |
WS2 (mp-224) | <1 0 0> | <1 1 -1> | 224.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 118.8 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 260.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 325.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 201.2 |
ZnO (mp-2133) | <1 1 1> | <1 1 -1> | 224.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 292.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 325.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 325.0 |
Ni (mp-23) | <1 1 1> | <1 0 -1> | 296.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 227.5 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 357.4 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 332.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 -1> | 237.5 |
PbS (mp-21276) | <1 0 0> | <1 0 -1> | 178.1 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 266.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 -1> | 237.5 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 332.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 292.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 357.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 118.8 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 195.0 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 285.7 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 178.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 357.4 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 285.7 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 266.2 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 178.1 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 232.3 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 162.5 |
Al (mp-134) | <1 1 0> | <1 0 1> | 258.8 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 292.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 260.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 260.0 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 357.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 292.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 162.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 285.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
8 | 3 | 4 | 0 | -1 | 0 |
3 | 17 | 5 | 0 | -2 | 0 |
4 | 5 | 27 | 0 | 1 | 0 |
0 | 0 | 0 | 3 | 0 | -1 |
-1 | -2 | 1 | 0 | 3 | 0 |
0 | 0 | 0 | -1 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
142.3 | -13.9 | -18.7 | 0 | 28 | 0 |
-13.9 | 67.6 | -10.8 | 0 | 35.5 | 0 |
-18.7 | -10.8 | 42.6 | 0 | -20.3 | 0 |
0 | 0 | 0 | 310.1 | 0 | 78.3 |
28 | 35.5 | -20.3 | 0 | 333.7 | 0 |
0 | 0 | 0 | 78.3 | 0 | 291.4 |
Shear Modulus GV5 GPa |
Bulk Modulus KV8 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR6 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH7 GPa |
Elastic Anisotropy1.73 |
Poisson's Ratio0.25 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.66 | 0.00 | -0.79 |
0.00 | 5.11 | 0.00 |
-0.79 | 0.00 | 8.81 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.87 | 0.00 | -3.24 |
0.00 | 10.83 | 0.00 |
-3.24 | 0.00 | 14.75 |
Polycrystalline dielectric constant
εpoly∞
7.19
|
Polycrystalline dielectric constant
εpoly
12.48
|
Refractive Index n2.68 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiCuF4 (mp-753257) | 0.6282 | 0.000 | 3 |
LiFeF4 (mp-776495) | 0.5989 | 0.080 | 3 |
Pr6CoBr10 (mp-570965) | 0.6073 | 0.000 | 3 |
LaMnO3 (mp-566602) | 0.6279 | 0.540 | 3 |
Pr6RuBr10 (mp-570902) | 0.6005 | 0.000 | 3 |
Ca3Ni2(WO6)2 (mvc-14249) | 0.6716 | 0.303 | 4 |
LiY3WO8 (mp-764425) | 0.7498 | 0.093 | 4 |
Nd2Ti3(ClO4)2 (mp-559560) | 0.7463 | 0.000 | 4 |
CaCuBiO5 (mvc-9029) | 0.7061 | 0.092 | 4 |
CrI2 (mp-27215) | 0.6634 | 0.085 | 2 |
CrCl2 (mp-22857) | 0.7382 | 0.070 | 2 |
CrBr2 (mp-567624) | 0.6122 | 0.077 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Au I |
Final Energy/Atom-2.3232 eV |
Corrected Energy-27.8778 eV
-27.8778 eV = -27.8778 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)