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Ac5Bi4Te

Alexandria ALEX

Alex-ID: agm062913892 · Space group: I4/m (#87)

Basic Information

Formula
Ac5Bi4Te
Alex-ID
agm062913892
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
404.03
ų
Cell a
8.4058
Å
Cell b
8.4058
Å
Cell c
8.4058
Å
α angle
99.59
°
β angle
99.59
°
γ angle
131.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Bi4Te
Ac
5.00 · 50.0%
Bi
4.00 · 40.0%
Te
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.1266
eV/atom
Corrected total energy
-50.4736
eV
Raw total energy
-50.4735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5254
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

Ac4Bi3Te Ac6Bi5Te

Computed at

2024-12-06 09:56:21

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: agm062913892).

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 agm062913892
data_agm062913892
_cell_length_a     8.40585
_cell_length_b     8.40585
_cell_length_c     8.40585
_cell_angle_alpha  99.58664
_cell_angle_beta   99.58664
_cell_angle_gamma  131.82996
_cell_volume       404.03347
_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 0.69777 0.10070 0.79847 1.00000
  Ac2 Ac 0.89930 0.69777 0.59707 1.00000
  Ac3 Ac 0.10070 0.30223 0.40293 1.00000
  Ac4 Ac 0.30223 0.89930 0.20153 1.00000
  Ac5 Ac 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.20131 0.60050 0.80181 1.00000
  Bi2 Bi 0.39950 0.20131 0.60081 1.00000
  Bi3 Bi 0.60050 0.79869 0.39919 1.00000
  Bi4 Bi 0.79869 0.39950 0.19819 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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