Ga6CuSb7(SeBr3)8

Alexandria ALEX

Alex-ID: agm011097488 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ga6CuSb7(SeBr3)8

Alex-ID

agm011097488

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,680.56

Å³

Cell a

11.8566

Cell b

13.2648

Cell c

13.9725

α angle

58.60

β angle

63.68

γ angle

75.31

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ga6CuSb7(SeBr3)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

0.0112

eV/atom

Formation energy

-0.6102

eV/atom

Corrected total energy

-147.3334

Raw total energy

-147.3334

Electronic Structure

Indirect band gap

1.2957

Direct band gap

1.3007

DOS at Fermi level

-0.0048

Total magnetisation

0.1201

μB

Additional Information

Prototype ID

AB6C7D8E24_1_spg1

Decomposition

SbSeBr GaCuSe2 GaSeBr SbBr3

Computed at

2024-12-22 02:28:05.465208

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: agm011097488).

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 agm011097488
data_agm011097488
_cell_length_a     11.85657
_cell_length_b     13.26483
_cell_length_c     13.97248
_cell_angle_alpha  58.59846
_cell_angle_beta   63.68499
_cell_angle_gamma  75.31374
_cell_volume       1680.56437
_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 0.08881 0.59486 0.64665 1.00000
  Ga2 Ga 0.91119 0.40514 0.35335 1.00000
  Ga3 Ga 0.05708 0.06369 0.13780 1.00000
  Ga4 Ga 0.94292 0.93631 0.86220 1.00000
  Ga5 Ga 0.41235 0.59486 0.19535 1.00000
  Ga6 Ga 0.58765 0.40514 0.80465 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.68397 0.06820 0.15403 1.00000
  Sb3 Sb 0.31603 0.93180 0.84597 1.00000
  Sb4 Sb 0.62016 0.75282 0.75837 1.00000
  Sb5 Sb 0.37984 0.24718 0.24163 1.00000
  Sb6 Sb 0.64449 0.08066 0.65604 1.00000
  Sb7 Sb 0.35551 0.91934 0.34396 1.00000
  Se1 Se 0.73144 0.94381 0.54473 1.00000
  Se2 Se 0.26856 0.05619 0.45527 1.00000
  Se3 Se 0.58225 0.86879 0.36504 1.00000
  Se4 Se 0.41775 0.13121 0.63496 1.00000
  Se5 Se 0.39972 0.79274 0.73417 1.00000
  Se6 Se 0.60028 0.20726 0.26583 1.00000
  Se7 Se 0.46208 0.11064 0.12436 1.00000
  Se8 Se 0.53792 0.88936 0.87564 1.00000
  Br1 Br 0.15830 0.40109 0.69449 1.00000
  Br2 Br 0.84170 0.59891 0.30551 1.00000
  Br3 Br 0.24887 0.70857 0.60570 1.00000
  Br4 Br 0.75113 0.29143 0.39430 1.00000
  Br5 Br 0.90429 0.61883 0.79466 1.00000
  Br6 Br 0.09571 0.38117 0.20534 1.00000
  Br7 Br 0.05095 0.67710 0.46032 1.00000
  Br8 Br 0.94905 0.32290 0.53968 1.00000
  Br9 Br 0.26275 0.07681 0.98638 1.00000
  Br10 Br 0.73725 0.92319 0.01362 1.00000
  Br11 Br 0.09060 0.03157 0.30853 1.00000
  Br12 Br 0.90940 0.96843 0.69147 1.00000
  Br13 Br 0.93784 0.23760 0.07265 1.00000
  Br14 Br 0.06216 0.76240 0.92735 1.00000
  Br15 Br 0.94214 0.90514 0.19726 1.00000
  Br16 Br 0.05786 0.09486 0.80274 1.00000
  Br17 Br 0.59389 0.55504 0.05363 1.00000
  Br18 Br 0.40611 0.44496 0.94637 1.00000
  Br19 Br 0.32521 0.40684 0.36338 1.00000
  Br20 Br 0.67479 0.59316 0.63662 1.00000
  Br21 Br 0.25584 0.69793 0.11250 1.00000
  Br22 Br 0.74416 0.30207 0.88750 1.00000
  Br23 Br 0.46517 0.68986 0.27188 1.00000
  Br24 Br 0.53483 0.31014 0.72812 1.00000

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