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-0.721 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density5.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaSb2 |
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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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) | <0 0 1> | <0 0 1> | 305.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 217.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 128.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 258.4 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 108.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 293.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 213.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 140.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 211.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 211.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 263.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 281.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 170.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 211.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 213.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 117.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 117.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 263.7 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 310.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 281.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 222.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 328.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 299.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 281.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 170.9 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 211.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 263.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 352.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 222.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 213.6 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 259.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 170.9 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 341.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 263.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 281.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 256.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 222.0 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 259.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 299.0 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 266.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 259.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 299.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 256.3 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 325.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 281.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 281.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 258.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 299.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 325.4 |
YVO4 (mp-19133) | <1 1 1> | <1 1 -1> | 264.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
25 | 18 | 21 | 0 | 0 | 0 |
18 | 55 | 23 | 0 | -1 | 0 |
21 | 23 | 50 | 0 | 5 | 0 |
0 | 0 | 0 | 25 | 0 | -3 |
0 | -1 | 5 | 0 | 15 | 0 |
0 | 0 | 0 | -3 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
66.5 | -12.8 | -22 | 0 | 4.6 | 0 |
-12.8 | 25.6 | -7 | 0 | 3.7 | 0 |
-22 | -7 | 33.2 | 0 | -9.8 | 0 |
0 | 0 | 0 | 41.3 | 0 | 7 |
4.6 | 3.7 | -9.8 | 0 | 68.6 | 0 |
0 | 0 | 0 | 7 | 0 | 51.8 |
Shear Modulus GV16 GPa |
Bulk Modulus KV28 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR24 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH26 GPa |
Elastic Anisotropy1.52 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsMg6Ga (mp-1016475) | 0.6084 | 0.301 | 3 |
SrSb2 (mp-10636) | 0.3423 | 0.000 | 2 |
BaSb2 (mp-2196) | 0.3574 | 0.000 | 2 |
EuSb2 (mp-611062) | 0.5680 | 0.000 | 2 |
Re3B (mp-15671) | 0.6117 | 0.000 | 2 |
Tc3B (mp-1087495) | 0.6105 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Sb |
Final Energy/Atom-4.1132 eV |
Corrected Energy-24.6789 eV
-24.6789 eV = -24.6789 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)