Ga6AgSb7(TeCl3)8

Alexandria ALEX

Alex-ID: agm005286144 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ga6AgSb7(TeCl3)8

Alex-ID

agm005286144

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,597.43

Å³

Cell a

11.7743

Cell b

12.8321

Cell c

13.1682

α angle

115.16

β angle

108.00

γ angle

100.30

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ga6AgSb7(TeCl3)8

6.00 · 13.0%

1.00 · 2.2%

7.00 · 15.2%

8.00 · 17.4%

24.00 · 52.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.0932

eV/atom

Corrected total energy

-155.3807

Raw total energy

-155.3806

Electronic Structure

Indirect band gap

1.5362

Direct band gap

1.6116

DOS at Fermi level

-0.0002

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB6C7D8E24_1_spg1

Decomposition

Ga6AgSb7(TeCl3)8

Computed at

2022-12-15 09:05:07.498982

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: agm005286144).

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 agm005286144
data_agm005286144
_cell_length_a     11.77428
_cell_length_b     12.83210
_cell_length_c     13.16815
_cell_angle_alpha  115.16457
_cell_angle_beta   108.00355
_cell_angle_gamma  100.30336
_cell_volume       1597.42775
_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
  Ga1 Ga 0.93123 0.75878 0.16530 1.00000
  Ga2 Ga 0.06017 0.23887 0.83225 1.00000
  Ga3 Ga 0.60535 0.30013 0.70865 1.00000
  Ga4 Ga 0.40203 0.69103 0.26779 1.00000
  Ga5 Ga 0.06764 0.29509 0.38728 1.00000
  Ga6 Ga 0.93257 0.71015 0.61662 1.00000
  Ag1 Ag 0.05248 0.48806 0.07886 1.00000
  Sb1 Sb 0.64905 0.72835 0.88750 1.00000
  Sb2 Sb 0.35724 0.27363 0.11275 1.00000
  Sb3 Sb 0.50314 0.00175 0.00496 1.00000
  Sb4 Sb 0.64289 0.95080 0.74157 1.00000
  Sb5 Sb 0.35392 0.05288 0.26207 1.00000
  Sb6 Sb 0.29839 0.70163 0.65150 1.00000
  Sb7 Sb 0.70129 0.30316 0.36179 1.00000
  Te1 Te 0.40166 0.96550 0.74235 1.00000
  Te2 Te 0.59768 0.03993 0.26919 1.00000
  Te3 Te 0.53384 0.68508 0.62913 1.00000
  Te4 Te 0.46108 0.31832 0.37061 1.00000
  Te5 Te 0.75727 0.99321 0.99206 1.00000
  Te6 Te 0.24601 0.01062 0.00920 1.00000
  Te7 Te 0.60673 0.28209 0.11792 1.00000
  Te8 Te 0.40080 0.71922 0.89058 1.00000
  Cl1 Cl 0.11462 0.16709 0.24362 1.00000
  Cl2 Cl 0.88394 0.83655 0.75995 1.00000
  Cl3 Cl 0.25161 0.42128 0.55465 1.00000
  Cl4 Cl 0.74793 0.58161 0.44991 1.00000
  Cl5 Cl 0.94741 0.74068 0.99701 1.00000
  Cl6 Cl 0.03939 0.24241 0.99735 1.00000
  Cl7 Cl 0.94013 0.19348 0.43159 1.00000
  Cl8 Cl 0.05715 0.81228 0.57063 1.00000
  Cl9 Cl 0.53501 0.44311 0.80538 1.00000
  Cl10 Cl 0.47719 0.55912 0.16495 1.00000
  Cl11 Cl 0.89714 0.57640 0.15356 1.00000
  Cl12 Cl 0.08419 0.43092 0.87597 1.00000
  Cl13 Cl 0.09103 0.90467 0.33587 1.00000
  Cl14 Cl 0.90297 0.09606 0.65873 1.00000
  Cl15 Cl 0.70181 0.24487 0.84066 1.00000
  Cl16 Cl 0.29796 0.75780 0.15089 1.00000
  Cl17 Cl 0.73786 0.37209 0.64733 1.00000
  Cl18 Cl 0.25878 0.59064 0.30396 1.00000
  Cl19 Cl 0.96946 0.39742 0.31626 1.00000
  Cl20 Cl 0.03462 0.61091 0.68943 1.00000
  Cl21 Cl 0.44002 0.13602 0.54794 1.00000
  Cl22 Cl 0.55486 0.85002 0.44184 1.00000
  Cl23 Cl 0.74571 0.79205 0.14939 1.00000
  Cl24 Cl 0.24624 0.21213 0.84570 1.00000

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