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Ce2Sn3Bi

Alexandria ALEX

Alex-ID: agm005807716 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Sn3Bi
Alex-ID
agm005807716
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.71
ų
Cell a
4.3630
Å
Cell b
10.3834
Å
Cell c
8.9546
Å
α angle
116.56
°
β angle
90.00
°
γ angle
102.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sn3Bi
Ce
4.00 · 33.3%
Sn
6.00 · 50.0%
Bi
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2045
eV/atom
Formation energy
-0.4186
eV/atom
Corrected total energy
-60.5382
eV
Raw total energy
-60.5382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
21.6270
Total magnetisation
3.1043
μB

Additional Information

Prototype ID

AB2C3_904_spg12

Decomposition

CeSn3 CeBi

Computed at

2023-08-25 10:00:13.628062

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: agm005807716).

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 agm005807716
data_agm005807716
_cell_length_a     4.36304
_cell_length_b     10.38339
_cell_length_c     8.95459
_cell_angle_alpha  116.55837
_cell_angle_beta   90.00000
_cell_angle_gamma  102.12805
_cell_volume       352.71268
_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
  Ce1 Ce 0.47756 0.95513 0.82602 1.00000
  Ce2 Ce 0.52244 0.04487 0.17398 1.00000
  Ce3 Ce 0.74230 0.48459 0.18422 1.00000
  Ce4 Ce 0.25770 0.51541 0.81578 1.00000
  Sn1 Sn 0.30606 0.61213 0.50763 1.00000
  Sn2 Sn 0.92099 0.84197 0.50665 1.00000
  Sn3 Sn 0.62417 0.24835 0.76106 1.00000
  Sn4 Sn 0.37583 0.75165 0.23894 1.00000
  Sn5 Sn 0.07901 0.15803 0.49335 1.00000
  Sn6 Sn 0.69394 0.38787 0.49237 1.00000
  Bi1 Bi 0.88892 0.77784 0.95864 1.00000
  Bi2 Bi 0.11108 0.22216 0.04136 1.00000
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