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Cs2Tm2Bi2Se

Alexandria ALEX

Alex-ID: agm024421598 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cs2Tm2Bi2Se
Alex-ID
agm024421598
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
288.06
ų
Cell a
5.3749
Å
Cell b
5.3749
Å
Cell c
10.6678
Å
α angle
75.44
°
β angle
104.56
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Tm2Bi2Se
Cs
2.00 · 28.6%
Tm
2.00 · 28.6%
Bi
2.00 · 28.6%
Se
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.9082
eV/atom
Corrected total energy
-28.2660
eV
Raw total energy
-28.2660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
2.2054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Cs3TmBi2 CsTmSe2 TmBi

Computed at

2025-05-28 14:28:15

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: agm024421598).

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 agm024421598
data_agm024421598
_cell_length_a     5.37494
_cell_length_b     5.37494
_cell_length_c     10.66780
_cell_angle_alpha  75.44044
_cell_angle_beta   104.55956
_cell_angle_gamma  90.01390
_cell_volume       288.06353
_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 0.18062 0.81938 0.86207 1.00000
  Cs2 Cs 0.81938 0.18062 0.13793 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.39808 0.60192 0.29607 1.00000
  Bi2 Bi 0.60192 0.39808 0.70393 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
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