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-1.363 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. |
Density5.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.270 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 MauguinFddd [70] |
HallF 2 2 1d |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.000 | 130.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.001 | 65.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.001 | 142.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.001 | 260.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.002 | 65.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.004 | 325.9 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 0.005 | 289.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 0.006 | 193.0 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 0.007 | 289.6 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.007 | 65.2 |
C (mp-66) | <1 0 0> | <0 1 1> | 0.013 | 193.0 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 1> | 0.014 | 289.6 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 0.015 | 260.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.017 | 325.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.017 | 325.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 0.018 | 289.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.020 | 325.9 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 0.029 | 159.6 |
MgF2 (mp-1249) | <0 0 1> | <0 1 1> | 0.029 | 289.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.029 | 65.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.031 | 325.9 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 1 0> | 0.032 | 159.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.034 | 325.9 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 1> | 0.037 | 193.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.039 | 195.5 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.040 | 325.9 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 0.042 | 213.6 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 0.042 | 289.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.043 | 65.2 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.044 | 159.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.048 | 325.9 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.050 | 325.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 0.051 | 71.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.052 | 65.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.053 | 284.8 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.053 | 130.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.053 | 325.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.054 | 260.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.057 | 65.2 |
MgF2 (mp-1249) | <1 0 0> | <0 1 1> | 0.057 | 289.6 |
WSe2 (mp-1821) | <0 0 1> | <0 1 1> | 0.059 | 96.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 0.059 | 96.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 0.061 | 213.6 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.063 | 195.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 0.063 | 289.6 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.063 | 325.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.064 | 325.9 |
ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 0.066 | 213.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 0.070 | 193.0 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.071 | 130.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
45 | 58 | 37 | 0 | 0 | 0 |
58 | 119 | 59 | 0 | 0 | 0 |
37 | 59 | 55 | 0 | 0 | 0 |
0 | 0 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
68.9 | -22.8 | -21.3 | 0 | 0 | 0 |
-22.8 | 25.5 | -12.2 | 0 | 0 | 0 |
-21.3 | -12.2 | 45.3 | 0 | 0 | 0 |
0 | 0 | 0 | 65 | 0 | 0 |
0 | 0 | 0 | 0 | 83.4 | 0 |
0 | 0 | 0 | 0 | 0 | 108.3 |
Shear Modulus GV12 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR37 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH48 GPa |
Elastic Anisotropy1.64 |
Poisson's Ratio0.40 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.42 | 0.00 | 0.00 |
0.00 | 3.51 | 0.00 |
0.00 | 0.00 | 3.60 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.59 | 0.00 | 0.00 |
0.00 | 6.21 | 0.00 |
0.00 | 0.00 | 83.47 |
Polycrystalline dielectric constant
εpoly∞
3.51
|
Polycrystalline dielectric constant
εpoly
34.75
|
Refractive Index n1.87 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Rb2WO4 (mp-18864) | 0.4864 | 0.000 | 3 |
K2WO4 (mp-18780) | 0.4982 | 0.000 | 3 |
K2MoO4 (mp-18914) | 0.4935 | 0.000 | 3 |
Ag2SeO4 (mp-11641) | 0.3935 | 0.000 | 3 |
Rb2MoO4 (mp-19212) | 0.4932 | 0.000 | 3 |
Er2SiSeO4 (mp-17633) | 0.6117 | 0.026 | 4 |
Dy2SiSeO4 (mp-18219) | 0.6140 | 0.001 | 4 |
Ho2SiSeO4 (mp-18584) | 0.6142 | 0.008 | 4 |
Ca2VClO4 (mp-566768) | 0.5863 | 0.000 | 4 |
Ca2AsClO4 (mp-560595) | 0.5948 | 0.000 | 4 |
Ga2I3 (mp-636675) | 0.6881 | 0.000 | 2 |
GaBr2 (mp-650841) | 0.6471 | 0.011 | 2 |
GaBr2 (mp-28384) | 0.6771 | 0.000 | 2 |
KBiS(ClO2)2 (mp-23645) | 0.7093 | 0.000 | 5 |
K2HoPWO8 (mp-565678) | 0.7211 | 0.000 | 5 |
K2YbMoPO8 (mp-565817) | 0.7097 | 0.003 | 5 |
K2BiMoPO8 (mp-566924) | 0.7066 | 0.000 | 5 |
K2BiPWO8 (mp-566769) | 0.6907 | 0.001 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag S O |
Final Energy/Atom-5.0948 eV |
Corrected Energy-78.2721 eV
-78.2721 eV = -71.3268 eV (uncorrected energy) - 6.9452 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)