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CsSm3Bi2

Alexandria ALEX

Alex-ID: agm071994357 · Space group: P6/mmm (#191)

Basic Information

Formula
CsSm3Bi2
Alex-ID
agm071994357
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
244.31
ų
Cell a
7.7730
Å
Cell b
7.7730
Å
Cell c
4.6692
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSm3Bi2
Cs
1.00 · 16.7%
Sm
3.00 · 50.0%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2647
eV/atom
Formation energy
-0.3916
eV/atom
Corrected total energy
-25.1386
eV
Raw total energy
-25.1386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
6.1053
Total magnetisation
1.5010
μB

Additional Information

Prototype ID

AB2C3_611_spg65

Decomposition

Sm5Bi3 SmBi Cs

Computed at

2025-04-13 18:51:29

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: agm071994357).

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 agm071994357
data_agm071994357
_cell_length_a     7.77297
_cell_length_b     7.77297
_cell_length_c     4.66921
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       244.31380
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.66667 0.33333 0.00000 1.00000
  Bi2 Bi 0.33333 0.66667 0.00000 1.00000
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