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Ac4Bi2SbTe

Alexandria ALEX

Alex-ID: agm047239295 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Ac4Bi2SbTe
Alex-ID
agm047239295
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
317.45
ų
Cell a
8.3560
Å
Cell b
8.3560
Å
Cell c
8.3560
Å
α angle
131.83
°
β angle
131.83
°
γ angle
70.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Bi2SbTe
Ac
4.00 · 50.0%
Bi
2.00 · 25.0%
Sb
1.00 · 12.5%
Te
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.2116
eV/atom
Corrected total energy
-41.1529
eV
Raw total energy
-41.1529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

Ac4Bi2SbTe

Computed at

2024-12-29 22:34:05

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: agm047239295).

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 agm047239295
data_agm047239295
_cell_length_a     8.35602
_cell_length_b     8.35602
_cell_length_c     8.35602
_cell_angle_alpha  131.82534
_cell_angle_beta   131.82534
_cell_angle_gamma  70.50503
_cell_volume       317.44700
_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 0.00145 0.50145 0.50000 1.00000
  Ac2 Ac 0.49855 0.99855 0.50000 1.00000
  Ac3 Ac 0.74714 0.74714 0.00000 1.00000
  Ac4 Ac 0.25286 0.25286 0.00000 1.00000
  Bi1 Bi 0.25000 0.75000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.75000 0.25000 0.50000 1.00000
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