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Cs2Tm2Bi2S

Alexandria ALEX

Alex-ID: agm024378637 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cs2Tm2Bi2S
Alex-ID
agm024378637
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
275.13
ų
Cell a
10.6837
Å
Cell b
10.6837
Å
Cell c
10.6837
Å
α angle
151.61
°
β angle
151.61
°
γ angle
40.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Tm2Bi2S
Cs
2.00 · 28.6%
Tm
2.00 · 28.6%
Bi
2.00 · 28.6%
S
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1031
eV/atom
Corrected total energy
-30.2668
eV
Raw total energy
-29.6033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0899
eV
DOS at Fermi level
2.6208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Cs2Tm2Bi2S

Computed at

2024-11-13 20:10:55.576049

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: agm024378637).

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 agm024378637
data_agm024378637
_cell_length_a     10.68370
_cell_length_b     10.68370
_cell_length_c     10.68370
_cell_angle_alpha  151.60962
_cell_angle_beta   151.60962
_cell_angle_gamma  40.58367
_cell_volume       275.12646
_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 0.17877 0.17877 0.00000 1.00000
  Cs2 Cs 0.82123 0.82123 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.39760 0.39760 0.00000 1.00000
  Bi2 Bi 0.60240 0.60240 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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