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Cs3NaMgCl6

Alexandria ALEX

Alex-ID: agm022071937 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Cs3NaMgCl6
Alex-ID
agm022071937
Elements
4
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
730.76
ų
Cell a
9.0349
Å
Cell b
9.0349
Å
Cell c
9.0349
Å
α angle
94.36
°
β angle
94.36
°
γ angle
94.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3NaMgCl6
Cs
6.00 · 27.3%
Na
2.00 · 9.1%
Mg
2.00 · 9.1%
Cl
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2608
eV/atom
Corrected total energy
-75.7493
eV
Raw total energy
-75.7493
eV

Electronic Structure

Indirect band gap
4.8724
eV
Direct band gap
4.9504
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_41_spg167

Decomposition

Cs3NaMgCl6

Computed at

2024-09-30 14:27:18.230848

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: agm022071937).

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 agm022071937
data_agm022071937
_cell_length_a     9.03490
_cell_length_b     9.03490
_cell_length_c     9.03490
_cell_angle_alpha  94.36324
_cell_angle_beta   94.36324
_cell_angle_gamma  94.36324
_cell_volume       730.75520
_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
  Cs1 Cs 0.62069 0.87931 0.25000 1.00000
  Cs2 Cs 0.25000 0.62069 0.87931 1.00000
  Cs3 Cs 0.87931 0.25000 0.62069 1.00000
  Cs4 Cs 0.75000 0.37931 0.12069 1.00000
  Cs5 Cs 0.12069 0.75000 0.37931 1.00000
  Cs6 Cs 0.37931 0.12069 0.75000 1.00000
  Na1 Na 0.75000 0.75000 0.75000 1.00000
  Na2 Na 0.25000 0.25000 0.25000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.72925 0.03487 0.91329 1.00000
  Cl2 Cl 0.91329 0.72925 0.03487 1.00000
  Cl3 Cl 0.03487 0.91329 0.72925 1.00000
  Cl4 Cl 0.41329 0.53487 0.22925 1.00000
  Cl5 Cl 0.22925 0.41329 0.53487 1.00000
  Cl6 Cl 0.53487 0.22925 0.41329 1.00000
  Cl7 Cl 0.27075 0.96513 0.08671 1.00000
  Cl8 Cl 0.08671 0.27075 0.96513 1.00000
  Cl9 Cl 0.96513 0.08671 0.27075 1.00000
  Cl10 Cl 0.58671 0.46513 0.77075 1.00000
  Cl11 Cl 0.77075 0.58671 0.46513 1.00000
  Cl12 Cl 0.46513 0.77075 0.58671 1.00000
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