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-0.973 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. |
Density5.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.291 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 MauguinCmcm [63] |
Hall-C 2c 2 |
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.
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 230.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 248.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 354.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 248.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 270.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 230.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 230.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 230.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 141.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 283.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 318.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 106.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 354.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 283.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 177.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 288.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 141.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 106.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 283.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 135.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 141.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 106.3 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 128.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 230.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 141.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 283.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 115.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 67.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 230.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 288.4 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 270.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 70.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 283.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 136.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 318.9 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 67.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 288.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 283.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 270.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 230.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 173.0 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 67.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 70.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 318.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 177.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 177.2 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 1 0> | 248.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 354.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 115.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 141.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
96 | 32 | 28 | 0 | 0 | 0 |
32 | 41 | 22 | 0 | 0 | 0 |
28 | 22 | 53 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.6 | -9.3 | -3.9 | -0.0 | 0 | 0 |
-9.3 | 37.5 | -10.4 | 0.0 | 0 | 0 |
-3.9 | -10.4 | 25.3 | 0.0 | 0 | 0 |
-0.0 | 0.0 | 0.0 | 81.1 | 0 | 0 |
0 | 0 | 0 | 0 | 100.0 | 0.0 |
0 | 0 | 0 | 0 | 0.0 | 54.2 |
Shear Modulus GV15 GPa |
Bulk Modulus KV39 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR33 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH36 GPa |
Elastic Anisotropy0.87 |
Poisson's Ratio0.32 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.91 | 0.00 | 0.00 |
0.00 | 5.95 | -0.00 |
0.00 | -0.00 | 7.29 |
Dielectric Tensor εij (total) |
||
---|---|---|
288.02 | 0.00 | 0.00 |
0.00 | 16.30 | -0.00 |
0.00 | -0.00 | 37.68 |
Polycrystalline dielectric constant
εpoly∞
6.72
|
Polycrystalline dielectric constant
εpoly
114.00
|
Refractive Index n2.59 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ce4Se3O4 (mp-552177) | 0.7020 | 0.012 | 3 |
YbSmSe3 (mp-11788) | 0.6875 | 0.167 | 3 |
YbPrSe3 (mp-11786) | 0.7160 | 0.185 | 3 |
YbNdSe3 (mp-11787) | 0.7040 | 0.182 | 3 |
La4Se3O4 (mp-4412) | 0.7159 | 0.000 | 3 |
K2LiFeO3 (mp-770395) | 0.6395 | 0.026 | 4 |
CuBiSCl2 (mp-554238) | 0.4957 | 0.037 | 4 |
Ba2ThCu2Se5 (mp-1078405) | 0.6543 | 0.000 | 4 |
Ba2UCu2Se5 (mp-1078441) | 0.7193 | 0.000 | 4 |
Ba2ThCu2S5 (mp-1078630) | 0.6696 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Bi S Cl |
Final Energy/Atom-3.5125 eV |
Corrected Energy-38.5870 eV
Uncorrected energy = -35.1250 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Composition-based energy adjustment (-0.614 eV/atom x 4.0 atoms) = -2.4560 eV
Corrected energy = -38.5870 eV
|
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)