material
BaB6
ID:
mp-954
DOI:
10.17188/1313319
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-0.410 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. |
Density4.28 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Band Structure
Density of States
sign indicates spin ↑ ↓
X-Ray Diffraction
-
Select radiation source:
- 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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
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> | <1 1 1> | 222.1 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 274.8 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 222.1 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 238.2 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 109.9 |
| AlN (mp-661) | <1 0 1> | <1 1 1> | 126.9 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 310.9 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 207.3 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 146.6 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 164.9 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 285.0 |
| GaAs (mp-2534) | <1 1 1> | <1 1 1> | 222.1 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 164.9 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 233.2 |
| BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 285.6 |
| GaN (mp-804) | <0 0 1> | <1 1 0> | 181.4 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 181.4 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 129.5 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 233.2 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 146.6 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 109.9 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 310.9 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 103.6 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 285.0 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 256.5 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 164.9 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 233.2 |
| KCl (mp-23193) | <1 1 1> | <1 1 1> | 222.1 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 55.0 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 238.2 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 219.8 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 128.2 |
| BN (mp-984) | <1 1 1> | <1 0 0> | 201.5 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 95.2 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 91.6 |
| Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 128.2 |
| MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 181.4 |
| MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 274.8 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 146.6 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 207.3 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 336.8 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 311.4 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 36.6 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 51.8 |
| InAs (mp-20305) | <1 1 1> | <1 0 0> | 329.8 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 233.2 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 219.8 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 274.8 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 219.8 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 164.9 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CaB6 (mp-865) | 0.0580 | 0.000 | 2 |
| BiB6 (mp-1096844) | 0.0623 | 0.341 | 2 |
| B6Pb (mp-1096825) | 0.0391 | 0.117 | 2 |
| SrB6 (mp-242) | 0.0359 | 0.000 | 2 |
| SnB6 (mp-1094049) | 0.0495 | 0.175 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B Ba_sv |
Final Energy/Atom-6.4090 eV |
Corrected Energy-44.8628 eV
-44.8628 eV = -44.8628 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 196518
- 194634
- 76124
- 659483
- 612529
- 51495
- 612527
Submitted by
User remarks:
- High pressure experimental phase
- Barium hexaboride
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)