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Ac3TeS2

Alexandria ALEX

Alex-ID: agm005803889 · Space group: Cmcm (#63)

Basic Information

Formula
Ac3TeS2
Alex-ID
agm005803889
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
394.27
ų
Cell a
4.6339
Å
Cell b
7.7943
Å
Cell c
11.4329
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3TeS2
Ac
6.00 · 50.0%
Te
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2424
eV/atom
Formation energy
-1.8154
eV/atom
Corrected total energy
-69.2284
eV
Raw total energy
-66.5745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
9.6392
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

AcTe AcS

Computed at

2023-08-25 03:42:50.772740

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: agm005803889).

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 agm005803889
data_agm005803889
_cell_length_a     4.63390
_cell_length_b     7.79435
_cell_length_c     11.43295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.29310
_cell_volume       394.27132
_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 0.64034 0.28068 0.05294 1.00000
  Ac2 Ac 0.08822 0.17643 0.75000 1.00000
  Ac3 Ac 0.64034 0.28068 0.44706 1.00000
  Ac4 Ac 0.91178 0.82357 0.25000 1.00000
  Ac5 Ac 0.35966 0.71932 0.94706 1.00000
  Ac6 Ac 0.35966 0.71932 0.55294 1.00000
  Te1 Te 0.24439 0.48877 0.25000 1.00000
  Te2 Te 0.75561 0.51123 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.52198 0.04396 0.25000 1.00000
  S4 S 0.47802 0.95604 0.75000 1.00000
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