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Na3NbCl7

Alexandria ALEX

Alex-ID: agm005959244 · Space group: Cm (#8)

Basic Information

Formula
Na3NbCl7
Alex-ID
agm005959244
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
280.85
ų
Cell a
6.7885
Å
Cell b
6.7885
Å
Cell c
7.0811
Å
α angle
70.63
°
β angle
70.63
°
γ angle
96.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3NbCl7
Na
3.00 · 27.3%
Nb
1.00 · 9.1%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
-1.8318
eV/atom
Corrected total energy
-42.9540
eV
Raw total energy
-42.9540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
5.8967
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB3C7_72_spg8

Decomposition

NaNbCl6 NaNb6Cl19 NaCl

Computed at

2023-08-12 03:15:31.530422

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005959244).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005959244
data_agm005959244
_cell_length_a     6.78847
_cell_length_b     6.78847
_cell_length_c     7.08106
_cell_angle_alpha  70.63288
_cell_angle_beta   70.63288
_cell_angle_gamma  96.70893
_cell_volume       280.84532
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.78319 0.24638 0.48452 1.00000
  Na2 Na 0.47344 0.47344 0.07911 1.00000
  Na3 Na 0.24638 0.78319 0.48452 1.00000
  Nb1 Nb 0.95345 0.95345 0.02258 1.00000
  Cl1 Cl 0.12557 0.12557 0.20887 1.00000
  Cl2 Cl 0.64913 0.11045 0.18760 1.00000
  Cl3 Cl 0.01546 0.32123 0.73337 1.00000
  Cl4 Cl 0.11045 0.64913 0.18760 1.00000
  Cl5 Cl 0.63027 0.63027 0.33394 1.00000
  Cl6 Cl 0.32123 0.01546 0.73337 1.00000
  Cl7 Cl 0.81644 0.81644 0.79453 1.00000
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