Bi3(TeCl5)2

Alexandria ALEX

Alex-ID: agm005238465 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Bi3(TeCl5)2

Alex-ID

agm005238465

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,094.02

Å³

Cell a

7.8917

Cell b

8.8385

Cell c

16.4097

α angle

86.43

β angle

99.65

γ angle

104.12

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Bi3(TeCl5)2

6.00 · 20.0%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0314

eV/atom

Formation energy

-1.2075

eV/atom

Corrected total energy

-97.1539

Raw total energy

-97.1539

Electronic Structure

Indirect band gap

1.3658

Direct band gap

1.3658

DOS at Fermi level

-0.0023

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C10_80_spg2

Decomposition

TeCl4 Te BiCl3

Computed at

2023-05-14 06:25:57.815014

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: agm005238465).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005238465
data_agm005238465
_cell_length_a     7.89170
_cell_length_b     8.83854
_cell_length_c     16.40971
_cell_angle_alpha  86.42537
_cell_angle_beta   99.64660
_cell_angle_gamma  104.12405
_cell_volume       1094.02250
_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
  Bi1 Bi 0.13807 0.66199 0.92896 1.00000
  Bi2 Bi 0.52739 0.50594 0.70689 1.00000
  Bi3 Bi 0.56617 0.04720 0.86736 1.00000
  Bi4 Bi 0.43383 0.95280 0.13264 1.00000
  Bi5 Bi 0.47261 0.49406 0.29311 1.00000
  Bi6 Bi 0.86193 0.33801 0.07104 1.00000
  Te1 Te 0.17785 0.19245 0.49483 1.00000
  Te2 Te 0.06570 0.92993 0.40308 1.00000
  Te3 Te 0.93430 0.07007 0.59692 1.00000
  Te4 Te 0.82215 0.80755 0.50517 1.00000
  Cl1 Cl 0.10272 0.35135 0.96662 1.00000
  Cl2 Cl 0.41747 0.70736 0.84061 1.00000
  Cl3 Cl 0.20551 0.44548 0.62959 1.00000
  Cl4 Cl 0.24134 0.97782 0.95955 1.00000
  Cl5 Cl 0.15910 0.91148 0.19663 1.00000
  Cl6 Cl 0.09196 0.35403 0.20727 1.00000
  Cl7 Cl 0.42925 0.21962 0.36209 1.00000
  Cl8 Cl 0.34493 0.58909 0.40432 1.00000
  Cl9 Cl 0.38659 0.14718 0.73731 1.00000
  Cl10 Cl 0.61136 0.33455 0.91928 1.00000
  Cl11 Cl 0.38864 0.66545 0.08072 1.00000
  Cl12 Cl 0.61341 0.85282 0.26269 1.00000
  Cl13 Cl 0.65507 0.41091 0.59568 1.00000
  Cl14 Cl 0.57075 0.78038 0.63791 1.00000
  Cl15 Cl 0.90804 0.64597 0.79273 1.00000
  Cl16 Cl 0.84090 0.08852 0.80337 1.00000
  Cl17 Cl 0.75866 0.02218 0.04045 1.00000
  Cl18 Cl 0.79449 0.55452 0.37041 1.00000
  Cl19 Cl 0.58253 0.29264 0.15939 1.00000
  Cl20 Cl 0.89728 0.64865 0.03338 1.00000

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