NaGa6Bi7(SCl3)8

Alexandria ALEX

Alex-ID: agm011098643 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaGa6Bi7(SCl3)8

Alex-ID

agm011098643

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,725.32

Å³

Cell a

11.1750

Cell b

14.3792

Cell c

13.4191

α angle

122.32

β angle

105.87

γ angle

89.85

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaGa6Bi7(SCl3)8

1.00 · 2.2%

6.00 · 13.0%

7.00 · 15.2%

8.00 · 17.4%

24.00 · 52.2%

Energy & Stability

Energy above hull

0.2554

eV/atom

Formation energy

-1.1152

eV/atom

Corrected total energy

-161.0739

Raw total energy

-155.7663

Electronic Structure

Indirect band gap

1.0068

Direct band gap

1.0184

DOS at Fermi level

-0.1080

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB6C7D8E24_4_spg1

Decomposition

BiSCl GaSCl NaGaCl4 BiCl3

Computed at

2024-08-08 13:14:00.370310

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: agm011098643).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011098643
data_agm011098643
_cell_length_a     11.17504
_cell_length_b     14.37921
_cell_length_c     13.41907
_cell_angle_alpha  122.31690
_cell_angle_beta   105.86728
_cell_angle_gamma  89.84841
_cell_volume       1725.31718
_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 0.05927 0.67824 0.22628 1.00000
  Ga1 Ga 0.81764 0.44124 0.10764 1.00000
  Ga2 Ga 0.30720 0.58165 0.74121 1.00000
  Ga3 Ga 0.81255 0.88011 0.90027 1.00000
  Ga4 Ga 0.14255 0.10711 0.11074 1.00000
  Ga5 Ga 0.82093 0.57525 0.72043 1.00000
  Ga6 Ga 0.13564 0.46602 0.34404 1.00000
  Bi1 Bi 0.90232 0.32837 0.22243 1.00000
  Bi2 Bi 0.09412 0.60306 0.82742 1.00000
  Bi3 Bi 0.78366 0.87429 0.36524 1.00000
  Bi4 Bi 0.15364 0.07863 0.60656 1.00000
  Bi5 Bi 0.59529 0.10105 0.52843 1.00000
  Bi6 Bi 0.52961 0.02943 0.15445 1.00000
  Bi7 Bi 0.29148 0.00753 0.95132 1.00000
  S1 S 0.02089 0.91265 0.01150 1.00000
  S2 S 0.09924 0.83368 0.86835 1.00000
  S3 S 0.78896 0.59686 0.55925 1.00000
  S4 S 0.43243 0.95826 0.74479 1.00000
  S5 S 0.77676 0.07013 0.38396 1.00000
  S6 S 0.35195 0.96147 0.59890 1.00000
  S7 S 0.59814 0.90529 0.46368 1.00000
  S8 S 0.41211 0.12131 0.62938 1.00000
  Cl1 Cl 0.70700 0.00592 0.00876 1.00000
  Cl2 Cl 0.41847 0.07179 0.32374 1.00000
  Cl3 Cl 0.74114 0.71172 0.87280 1.00000
  Cl4 Cl 0.29815 0.39739 0.29050 1.00000
  Cl5 Cl 0.78134 0.42834 0.42440 1.00000
  Cl6 Cl 0.16484 0.47118 0.54551 1.00000
  Cl7 Cl 0.61365 0.83791 0.14854 1.00000
  Cl8 Cl 0.22154 0.17074 0.83932 1.00000
  Cl9 Cl 0.94650 0.97605 0.60417 1.00000
  Cl10 Cl 0.03947 0.90107 0.34394 1.00000
  Cl11 Cl 0.76943 0.83903 0.71288 1.00000
  Cl12 Cl 0.12356 0.17505 0.29565 1.00000
  Cl13 Cl 0.73047 0.42317 0.68466 1.00000
  Cl14 Cl 0.16721 0.64775 0.42054 1.00000
  Cl15 Cl 0.37909 0.73833 0.77325 1.00000
  Cl16 Cl 0.48635 0.20004 0.13284 1.00000
  Cl17 Cl 0.63203 0.36871 0.96574 1.00000
  Cl18 Cl 0.09576 0.40808 0.78468 1.00000
  Cl19 Cl 0.96105 0.46480 0.03064 1.00000
  Cl20 Cl 0.90590 0.19754 0.54826 1.00000
  Cl21 Cl 0.16423 0.70408 0.06035 1.00000
  Cl22 Cl 0.98922 0.19109 0.03402 1.00000
  Cl23 Cl 0.81658 0.62601 0.26024 1.00000
  Cl24 Cl 0.43664 0.49459 0.79428 1.00000

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