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Ac4SbTeSe2

Alexandria ALEX

Alex-ID: agm004821187 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac4SbTeSe2
Alex-ID
agm004821187
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
280.50
ų
Cell a
6.5404
Å
Cell b
6.5404
Å
Cell c
8.0243
Å
α angle
114.05
°
β angle
114.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4SbTeSe2
Ac
4.00 · 50.0%
Sb
1.00 · 12.5%
Te
1.00 · 12.5%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-1.5977
eV/atom
Corrected total energy
-43.4603
eV
Raw total energy
-43.4603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_35_spg8

Decomposition

Ac2SbTe AcSe

Computed at

2022-07-20 11:02:09.870693

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: agm004821187).

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 agm004821187
data_agm004821187
_cell_length_a     6.54041
_cell_length_b     6.54041
_cell_length_c     8.02427
_cell_angle_alpha  114.05140
_cell_angle_beta   114.05140
_cell_angle_gamma  89.99986
_cell_volume       280.50337
_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 0.93710 0.43719 0.00000 1.00000
  Ac2 Ac 0.43719 0.93711 0.00000 1.00000
  Ac3 Ac 0.18492 0.18492 0.49549 1.00000
  Ac4 Ac 0.68943 0.68943 0.50450 1.00000
  Sb1 Sb 0.93719 0.93719 0.00000 1.00000
  Te1 Te 0.43708 0.43708 0.00000 1.00000
  Se1 Se 0.18720 0.68720 0.50000 1.00000
  Se2 Se 0.68720 0.18720 0.50000 1.00000
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