Cs(Bi2Te3)2

Alexandria ALEX

Alex-ID: agm006082001 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Cs(Bi2Te3)2

Alex-ID

agm006082001

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

852.06

Å³

Cell a

4.7741

Cell b

7.8680

Cell c

23.8059

α angle

90.00

β angle

90.00

γ angle

107.66

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs(Bi2Te3)2

2.00 · 9.1%

8.00 · 36.4%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0639

eV/atom

Formation energy

-0.3202

eV/atom

Corrected total energy

-77.5047

Raw total energy

-77.5047

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0097

DOS at Fermi level

3.2719

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C6_36_spg63

Decomposition

Bi4Te3 CsBi3Te5 Bi2Te3

Computed at

2023-10-09 07:59:12

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: agm006082001).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006082001
data_agm006082001
_cell_length_a     4.77412
_cell_length_b     7.86797
_cell_length_c     23.80586
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.66133
_cell_volume       852.06392
_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
  Cs1 Cs 0.64996 0.29992 0.25000 1.00000
  Cs2 Cs 0.35004 0.70008 0.75000 1.00000
  Bi1 Bi 0.86293 0.72585 0.53664 1.00000
  Bi2 Bi 0.40876 0.81753 0.13204 1.00000
  Bi3 Bi 0.13707 0.27415 0.46336 1.00000
  Bi4 Bi 0.59124 0.18247 0.86796 1.00000
  Bi5 Bi 0.86293 0.72585 0.96336 1.00000
  Bi6 Bi 0.13707 0.27415 0.03664 1.00000
  Bi7 Bi 0.59124 0.18247 0.63204 1.00000
  Bi8 Bi 0.40876 0.81753 0.36796 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.03197 0.06395 0.35100 1.00000
  Te4 Te 0.96803 0.93605 0.64900 1.00000
  Te5 Te 0.96803 0.93605 0.85100 1.00000
  Te6 Te 0.03197 0.06395 0.14900 1.00000
  Te7 Te 0.75804 0.51609 0.41805 1.00000
  Te8 Te 0.24196 0.48391 0.58195 1.00000
  Te9 Te 0.24196 0.48391 0.91805 1.00000
  Te10 Te 0.75804 0.51609 0.08195 1.00000
  Te11 Te 0.33859 0.67717 0.25000 1.00000
  Te12 Te 0.66141 0.32283 0.75000 1.00000

Get direct link