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Ac4Te3Se

Alexandria ALEX

Alex-ID: agm017886728 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac4Te3Se
Alex-ID
agm017886728
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
287.41
ų
Cell a
15.6560
Å
Cell b
15.6560
Å
Cell c
15.6560
Å
α angle
17.04
°
β angle
17.04
°
γ angle
17.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Te3Se
Ac
4.00 · 50.0%
Te
3.00 · 37.5%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5877
eV/atom
Corrected total energy
-42.0510
eV
Raw total energy
-42.0510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_561_spg166

Decomposition

Ac4Te3Se

Computed at

2025-07-01 12:24:08

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: agm017886728).

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 agm017886728
data_agm017886728
_cell_length_a     15.65598
_cell_length_b     15.65598
_cell_length_c     15.65598
_cell_angle_alpha  17.03768
_cell_angle_beta   17.03768
_cell_angle_gamma  17.03768
_cell_volume       287.40646
_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 0.37016 0.37016 0.37016 1.00000
  Ac2 Ac 0.12390 0.12390 0.12390 1.00000
  Ac3 Ac 0.62984 0.62984 0.62984 1.00000
  Ac4 Ac 0.87610 0.87610 0.87610 1.00000
  Te1 Te 0.25297 0.25297 0.25297 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  Te3 Te 0.74703 0.74703 0.74703 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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