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Ac8GaTe4Se3

Alexandria ALEX

Alex-ID: agm004720439 · Space group: R-3m (#166)

Basic Information

Formula
Ac8GaTe4Se3
Alex-ID
agm004720439
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
563.78
ų
Cell a
9.1786
Å
Cell b
9.3697
Å
Cell c
9.1785
Å
α angle
119.33
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8GaTe4Se3
Ac
8.00 · 50.0%
Ga
1.00 · 6.3%
Te
4.00 · 25.0%
Se
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.5293
eV/atom
Corrected total energy
-83.4043
eV
Raw total energy
-83.4043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

AcSe Ac4GaSe3 Ac6GaTe5

Computed at

2023-02-03 17:47:27.316320

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: agm004720439).

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 agm004720439
data_agm004720439
_cell_length_a     9.17862
_cell_length_b     9.36973
_cell_length_c     9.17851
_cell_angle_alpha  119.32653
_cell_angle_beta   120.00038
_cell_angle_gamma  90.00000
_cell_volume       563.77525
_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
  Ac1 Ac 0.23941 0.72611 0.98672 1.00000
  Ac2 Ac 0.23940 0.72606 0.47879 1.00000
  Ac3 Ac 0.25757 0.27266 0.51514 1.00000
  Ac4 Ac 0.74731 0.72611 0.98672 1.00000
  Ac5 Ac 0.25269 0.27389 0.01328 1.00000
  Ac6 Ac 0.74243 0.72734 0.48486 1.00000
  Ac7 Ac 0.76060 0.27394 0.52121 1.00000
  Ac8 Ac 0.76059 0.27389 0.01328 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
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