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Ac8Te4Ir3S

Alexandria ALEX

Alex-ID: agm004726367 · Space group: R-3m (#166)

Basic Information

Formula
Ac8Te4Ir3S
Alex-ID
agm004726367
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
545.68
ų
Cell a
8.9261
Å
Cell b
9.4400
Å
Cell c
8.9256
Å
α angle
118.22
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Te4Ir3S
Ac
8.00 · 50.0%
Te
4.00 · 25.0%
Ir
3.00 · 18.8%
S
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-1.3163
eV/atom
Corrected total energy
-97.2051
eV
Raw total energy
-96.5417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7982
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Ac6Te3Ir2S Ac3Te2Ir AcIr

Computed at

2023-02-05 18:41:30.638164

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: agm004726367).

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 agm004726367
data_agm004726367
_cell_length_a     8.92613
_cell_length_b     9.44001
_cell_length_c     8.92561
_cell_angle_alpha  118.21745
_cell_angle_beta   120.00195
_cell_angle_gamma  90.00000
_cell_volume       545.67857
_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 0.24243 0.71039 0.96799 1.00000
  Ac2 Ac 0.24243 0.71038 0.48487 1.00000
  Ac3 Ac 0.26374 0.29125 0.52748 1.00000
  Ac4 Ac 0.72555 0.71039 0.96799 1.00000
  Ac5 Ac 0.27445 0.28961 0.03201 1.00000
  Ac6 Ac 0.73626 0.70875 0.47252 1.00000
  Ac7 Ac 0.75757 0.28962 0.51513 1.00000
  Ac8 Ac 0.75757 0.28961 0.03201 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
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
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