material
NaMo6Cl13
ID:
mp-540993
DOI:
10.17188/1264898
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-1.407 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density3.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoCl2 + NaCl |
Band Gap2.351 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Electronic Structure
Band Structure and Density of States
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
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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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <1 0 -1> | 264.2 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 309.9 |
| SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 256.3 |
| AlN (mp-661) | <1 0 1> | <0 1 -1> | 266.3 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 309.9 |
| GaN (mp-804) | <1 0 1> | <1 -1 -1> | 152.5 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 309.9 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 131.3 |
| CdS (mp-672) | <1 0 0> | <1 0 -1> | 264.2 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 309.9 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 256.3 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 232.4 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 232.4 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 131.3 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 232.4 |
| SiC (mp-7631) | <1 0 1> | <0 0 1> | 232.4 |
| Mg (mp-153) | <0 0 1> | <1 0 0> | 131.3 |
| Mg (mp-153) | <1 0 1> | <1 -1 -1> | 152.5 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 232.4 |
| TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 309.9 |
| GaP (mp-2490) | <1 1 0> | <0 0 1> | 309.9 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 232.4 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 309.9 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 232.4 |
| SiC (mp-11714) | <1 0 0> | <0 0 1> | 155.0 |
| SiC (mp-11714) | <1 1 0> | <1 0 -1> | 264.2 |
| MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 155.0 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 309.9 |
| Si (mp-149) | <1 1 0> | <0 0 1> | 309.9 |
| WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 155.0 |
| NaCl (mp-22862) | <1 1 0> | <0 0 1> | 309.9 |
| ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 309.9 |
| ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 309.9 |
| YAlO3 (mp-3792) | <1 1 1> | <0 1 0> | 128.1 |
| CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 77.5 |
| TiO2 (mp-390) | <0 0 1> | <0 0 1> | 232.4 |
| CdWO4 (mp-19387) | <0 1 0> | <1 -1 1> | 159.6 |
| CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 131.3 |
| MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 309.9 |
| MgF2 (mp-1249) | <1 1 1> | <0 1 -1> | 266.3 |
| MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 309.9 |
| ZnO (mp-2133) | <1 0 0> | <0 0 1> | 155.0 |
| ZnO (mp-2133) | <1 0 1> | <1 -1 1> | 159.6 |
| SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 309.9 |
| LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 309.9 |
| CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 309.9 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Mo_pv Cl |
Final Energy/Atom-5.5408 eV |
Corrected Energy-237.5966 eV
Uncorrected energy = -221.6326 eV
Composition-based energy adjustment (-0.614 eV/atom x 26.0 atoms) = -15.9640 eV
Corrected energy = -237.5966 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 36503
Submitted by
User remarks:
- Sodium octa-mue3-chloro-pentachloro-octahedro-hexamolybdate(II )
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)