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CeSn4

Alexandria ALEX

Alex-ID: agm005545299 · Space group: Imma (#74)

Basic Information

Formula
CeSn4
Alex-ID
agm005545299
Elements
2
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
272.19
ų
Cell a
4.6368
Å
Cell b
6.5268
Å
Cell c
9.8445
Å
α angle
109.36
°
β angle
103.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSn4
Ce
2.00 · 20.0%
Sn
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
-0.3606
eV/atom
Corrected total energy
-47.4962
eV
Raw total energy
-47.4962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
11.6983
Total magnetisation
1.4990
μB

Additional Information

Prototype ID

AB4_112_spg74

Decomposition

CeSn3 Sn

Computed at

2023-05-29 03:16:05.477679

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: agm005545299).

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 agm005545299
data_agm005545299
_cell_length_a     4.63683
_cell_length_b     6.52679
_cell_length_c     9.84451
_cell_angle_alpha  109.35947
_cell_angle_beta   103.62130
_cell_angle_gamma  89.99999
_cell_volume       272.18686
_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 0.90555 0.15555 0.81111 1.00000
  Ce2 Ce 0.09445 0.84445 0.18889 1.00000
  Sn1 Sn 0.09569 0.34569 0.19137 1.00000
  Sn2 Sn 0.90431 0.65431 0.80863 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Sn4 Sn 0.50000 0.50000 0.00000 1.00000
  Sn5 Sn 0.69350 0.20793 0.38700 1.00000
  Sn6 Sn 0.30650 0.79207 0.61300 1.00000
  Sn7 Sn 0.30650 0.32094 0.61300 1.00000
  Sn8 Sn 0.69350 0.67906 0.38700 1.00000
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