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Ac6Te5S

Alexandria ALEX

Alex-ID: agm003676782 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Te5S
Alex-ID
agm003676782
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
431.01
ų
Cell a
8.0649
Å
Cell b
8.0997
Å
Cell c
8.0853
Å
α angle
59.94
°
β angle
80.39
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Te5S
Ac
6.00 · 50.0%
Te
5.00 · 41.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-1.6183
eV/atom
Corrected total energy
-63.9064
eV
Raw total energy
-63.2429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
6.7204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

AcTe AcS

Computed at

2022-04-10 04:02:11.219641

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: agm003676782).

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 agm003676782
data_agm003676782
_cell_length_a     8.06488
_cell_length_b     8.09968
_cell_length_c     8.08530
_cell_angle_alpha  59.94118
_cell_angle_beta   80.39354
_cell_angle_gamma  70.53886
_cell_volume       431.00841
_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 0.77000 0.07556 0.30941 1.00000
  Ac2 Ac 0.23000 0.61502 0.30941 1.00000
  Ac3 Ac 0.24103 0.22778 0.00000 1.00000
  Ac4 Ac 0.75897 0.77222 1.00000 1.00000
  Ac5 Ac 0.77000 0.38498 0.69059 1.00000
  Ac6 Ac 0.23000 0.92444 0.69059 1.00000
  Te1 Te 0.50000 0.17741 0.64518 1.00000
  Te2 Te 0.00000 0.33601 0.32799 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Te4 Te 1.00000 0.66399 0.67201 1.00000
  Te5 Te 0.50000 0.82259 0.35482 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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