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Ac6Te3Se2S

Alexandria ALEX

Alex-ID: agm004635593 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Te3Se2S
Alex-ID
agm004635593
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
406.86
ų
Cell a
7.8690
Å
Cell b
7.8690
Å
Cell c
8.0290
Å
α angle
99.40
°
β angle
99.40
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Te3Se2S
Ac
6.00 · 50.0%
Te
3.00 · 25.0%
Se
2.00 · 16.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-1.7577
eV/atom
Corrected total energy
-66.2767
eV
Raw total energy
-65.6132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
4.3115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ac2SeS Ac4Te3Se

Computed at

2022-07-02 08:31:04.704062

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: agm004635593).

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 agm004635593
data_agm004635593
_cell_length_a     7.86900
_cell_length_b     7.86900
_cell_length_c     8.02900
_cell_angle_alpha  99.39845
_cell_angle_beta   99.39845
_cell_angle_gamma  120.01738
_cell_volume       406.86325
_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 0.92715 0.60233 0.78110 1.00000
  Ac2 Ac 0.74936 0.74936 0.22151 1.00000
  Ac3 Ac 0.07285 0.39767 0.21890 1.00000
  Ac4 Ac 0.60233 0.92715 0.78110 1.00000
  Ac5 Ac 0.25064 0.25064 0.77849 1.00000
  Ac6 Ac 0.39767 0.07285 0.21890 1.00000
  Te1 Te 0.16990 0.83010 0.50000 1.00000
  Te2 Te 0.83010 0.16990 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.33390 0.66610 0.00000 1.00000
  Se2 Se 0.66610 0.33390 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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