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Ac3Te2S

Alexandria ALEX

Alex-ID: agm005757679 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac3Te2S
Alex-ID
agm005757679
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
207.68
ų
Cell a
4.5979
Å
Cell b
4.5979
Å
Cell c
10.3425
Å
α angle
102.78
°
β angle
102.78
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Te2S
Ac
3.00 · 50.0%
Te
2.00 · 33.3%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-1.7205
eV/atom
Corrected total energy
-33.0592
eV
Raw total energy
-32.3957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

AcTe AcS

Computed at

2023-08-25 04:47:58.299752

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: agm005757679).

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 agm005757679
data_agm005757679
_cell_length_a     4.59788
_cell_length_b     4.59787
_cell_length_c     10.34248
_cell_angle_alpha  102.77802
_cell_angle_beta   102.77779
_cell_angle_gamma  89.99148
_cell_volume       207.67552
_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 0.93424 0.93573 0.87398 1.00000
  Ac2 Ac 0.28509 0.28653 0.57547 1.00000
  Ac3 Ac 0.58340 0.58482 0.17245 1.00000
  Te1 Te 0.10742 0.10887 0.22086 1.00000
  Te2 Te 0.76101 0.76247 0.52704 1.00000
  S1 S 0.43419 0.43571 0.87396 1.00000
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