material
Ba4W(N2Cl)2
ID:
mp-570453
DOI:
10.17188/1275713
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 OrderingNon-magnetic |
Formation Energy / Atom-1.623 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. |
Density4.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.208 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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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 0 0> | 204.3 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 79.9 |
| GaN (mp-804) | <1 1 0> | <1 1 1> | 261.9 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 320.8 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 68.1 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 92.8 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 213.5 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 272.3 |
| KCl (mp-23193) | <1 0 0> | <1 0 -1> | 79.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 267.3 |
| GaN (mp-804) | <1 0 0> | <1 0 1> | 185.6 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 136.2 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 272.3 |
| KCl (mp-23193) | <1 1 0> | <0 1 0> | 277.1 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 320.8 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 53.5 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 267.3 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 159.7 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 277.1 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 278.4 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 319.4 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 239.6 |
| Ag (mp-124) | <1 0 0> | <1 1 1> | 261.9 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 136.2 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 267.3 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 213.9 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 106.9 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 267.3 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 267.3 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 92.8 |
| TePb (mp-19717) | <1 1 0> | <1 0 -1> | 239.6 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 239.6 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 136.2 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 267.3 |
| MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 267.3 |
| Al (mp-134) | <1 0 0> | <0 1 0> | 277.1 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 229.5 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 213.9 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 136.2 |
| MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 267.3 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 213.9 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 267.3 |
| SiC (mp-7631) | <1 0 0> | <1 0 1> | 92.8 |
| TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 213.9 |
| TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 213.9 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 213.9 |
| TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 204.3 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 272.3 |
| C (mp-66) | <1 1 0> | <0 0 1> | 53.5 |
| C (mp-66) | <1 1 1> | <0 0 1> | 267.3 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| La4FeSe6O (mp-689533) | 0.6389 | 0.054 | 4 |
| Ce4MnSe6O (mp-583771) | 0.6289 | 0.000 | 4 |
| La4MnSe6O (mp-19651) | 0.6308 | 0.000 | 4 |
| Nd4MnSe6O (mp-19592) | 0.6271 | 0.000 | 4 |
| Sm4FeSe6O (mp-19595) | 0.6162 | 0.022 | 4 |
| K5FeO4 (mp-19684) | 0.6439 | 0.000 | 3 |
| Na4Cd3Se5 (mp-28851) | 0.6519 | 0.000 | 3 |
| Rb5GaO4 (mp-1020613) | 0.5548 | 0.000 | 3 |
| K2RuO4 (mp-17789) | 0.6214 | 0.000 | 3 |
| Rb5FeO4 (mp-770083) | 0.6149 | 0.000 | 3 |
| Na2CaMg(PO4)2 (mp-556232) | 0.7349 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points24 |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv W_pv N Cl |
Final Energy/Atom-6.6219 eV |
Corrected Energy-145.6808 eV
-145.6808 eV = -145.6808 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 50003
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)