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Na(GaCl2)6

Alexandria ALEX

Alex-ID: agm006111531 · Space group: R-3 (#148)

Basic Information

Formula
Na(GaCl2)6
Alex-ID
agm006111531
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
735.92
ų
Cell a
10.2911
Å
Cell b
10.2911
Å
Cell c
10.2911
Å
α angle
112.36
°
β angle
112.36
°
γ angle
112.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(GaCl2)6
Na
1.00 · 5.3%
Ga
6.00 · 31.6%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1947
eV/atom
Formation energy
-1.2674
eV/atom
Corrected total energy
-58.6215
eV
Raw total energy
-58.6215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1645
Total magnetisation
0.7912
μB

Additional Information

Prototype ID

AB6C12_181_spg148

Decomposition

GaCl2 NaGaCl3 Ga

Computed at

2023-08-26 01:32:33.760080

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: agm006111531).

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 agm006111531
data_agm006111531
_cell_length_a     10.29112
_cell_length_b     10.29112
_cell_length_c     10.29112
_cell_angle_alpha  112.35602
_cell_angle_beta   112.35603
_cell_angle_gamma  112.35603
_cell_volume       735.92380
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.31150 0.39838 0.57975 1.00000
  Ga2 Ga 0.60162 0.42025 0.68850 1.00000
  Ga3 Ga 0.42025 0.68850 0.60162 1.00000
  Ga4 Ga 0.68850 0.60162 0.42025 1.00000
  Ga5 Ga 0.39838 0.57975 0.31150 1.00000
  Ga6 Ga 0.57975 0.31150 0.39838 1.00000
  Cl1 Cl 0.52149 0.19737 0.69603 1.00000
  Cl2 Cl 0.19737 0.69603 0.52149 1.00000
  Cl3 Cl 0.69603 0.52149 0.19737 1.00000
  Cl4 Cl 0.47851 0.80263 0.30397 1.00000
  Cl5 Cl 0.80263 0.30397 0.47851 1.00000
  Cl6 Cl 0.30397 0.47851 0.80263 1.00000
  Cl7 Cl 0.93661 0.85653 0.66800 1.00000
  Cl8 Cl 0.33200 0.06339 0.14347 1.00000
  Cl9 Cl 0.14347 0.33200 0.06339 1.00000
  Cl10 Cl 0.06339 0.14347 0.33200 1.00000
  Cl11 Cl 0.66800 0.93661 0.85653 1.00000
  Cl12 Cl 0.85653 0.66800 0.93661 1.00000
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