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-0.734 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. |
Density5.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.192 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 MauguinI222 [23] |
HallI 2 2 |
Point Group222 |
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) | <1 0 0> | <1 0 1> | 170.7 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 247.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 85.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 256.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 327.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 170.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 269.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 269.9 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 247.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 308.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 196.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 109.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 185.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 308.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 256.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 327.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 274.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 219.4 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 308.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 170.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 247.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 327.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 256.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 247.1 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 109.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 308.9 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 269.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 308.9 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 269.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 261.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 329.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 247.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 219.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 61.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 247.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 219.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 274.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 261.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 179.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 196.2 |
BN (mp-984) | <1 1 0> | <1 0 0> | 65.4 |
BN (mp-984) | <1 1 1> | <1 1 0> | 269.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 219.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 219.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 61.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 185.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 274.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 274.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 196.2 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 274.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
33 | 20 | 28 | 0 | 0 | 0 |
20 | 38 | 22 | 0 | 0 | 0 |
28 | 22 | 69 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
57.1 | -20.8 | -16.8 | 0 | 0 | 0 |
-20.8 | 39.7 | -3.8 | 0 | 0 | 0 |
-16.8 | -3.8 | 22.5 | 0 | 0 | 0 |
0 | 0 | 0 | 81.8 | 0 | 0 |
0 | 0 | 0 | 0 | 72.7 | 0 |
0 | 0 | 0 | 0 | 0 | 88.4 |
Shear Modulus GV12 GPa |
Bulk Modulus KV31 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR28 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH29 GPa |
Elastic Anisotropy0.68 |
Poisson's Ratio0.33 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.04964 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.02655 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.04699 |
Piezoelectric Modulus ‖eij‖max0.04964 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.25 | 0.00 | 0.00 |
0.00 | 6.79 | 0.00 |
0.00 | 0.00 | 8.83 |
Dielectric Tensor εij (total) |
||
---|---|---|
17.48 | 0.00 | 0.00 |
0.00 | 11.43 | 0.00 |
0.00 | 0.00 | 14.46 |
Polycrystalline dielectric constant
εpoly∞
7.95
|
Polycrystalline dielectric constant
εpoly
14.45
|
Refractive Index n2.82 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ag Sn_d Se |
Final Energy/Atom-3.9308 eV |
Corrected Energy-31.4468 eV
-31.4468 eV = -31.4468 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)