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-0.276 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 124.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 128.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 148.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 124.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 124.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 211.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 124.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 118.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 170.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 343.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 124.9 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 242.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 281.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 256.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 242.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 341.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 118.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 170.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 172.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 93.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 182.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 93.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 213.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 178.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 148.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 345.0 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 345.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 341.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 172.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 158.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 93.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 237.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 85.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 249.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 341.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 260.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 208.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 172.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 93.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 93.7 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 218.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 260.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 297.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 281.1 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 218.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 86.2 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 260.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 89.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 297.4 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 218.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
39 | 30 | 5 | 0 | 0 | 0 |
30 | 46 | 13 | 0 | 0 | 0 |
5 | 13 | 62 | 0 | 0 | 0 |
0 | 0 | 0 | 22 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
49.7 | -32.5 | 2.2 | 0 | 0 | 0 |
-32.5 | 44 | -6.1 | 0 | 0 | 0 |
2.2 | -6.1 | 17.2 | 0 | 0 | 0 |
0 | 0 | 0 | 45.5 | 0 | 0 |
0 | 0 | 0 | 0 | 76.6 | 0 |
0 | 0 | 0 | 0 | 0 | 54.4 |
Shear Modulus GV17 GPa |
Bulk Modulus KV27 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR26 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH27 GPa |
Elastic Anisotropy1.50 |
Poisson's Ratio0.26 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Li_sv Si |
Final Energy/Atom-3.0657 eV |
Corrected Energy-24.3839 eV
Uncorrected energy = -24.5259 eV
Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV
Corrected energy = -24.3839 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)