material
BaSb2
ID:
mp-624668
DOI:
10.17188/1278272
Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.713 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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 |
Band Structure
Density of States
sign indicates spin ↑ ↓
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| 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 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ca3Zn (mp-30485) | 0.6098 | 0.002 | 2 |
| EuSb2 (mp-611062) | 0.6188 | 0.000 | 2 |
| Re3B (mp-15671) | 0.6260 | 0.000 | 2 |
| SrSb2 (mp-10636) | 0.3339 | 0.000 | 2 |
| BaSb2 (mp-2196) | 0.3335 | 0.000 | 2 |
| NbTeBr3 (mp-28038) | 0.7475 | 0.000 | 3 |
| CaThBr6 (mp-29015) | 0.7394 | 0.053 | 3 |
| SrThBr6 (mp-29016) | 0.7379 | 0.050 | 3 |
| BaThBr6 (mp-570615) | 0.7235 | 0.062 | 3 |
| Nb3SI7 (mp-541158) | 0.7438 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points36 |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Sb |
Final Energy/Atom-4.1048 eV |
Corrected Energy-24.6289 eV
-24.6289 eV = -24.6289 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 409517
Submitted by
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)