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Ce2Sn

Alexandria ALEX

Alex-ID: agm005541008 · Space group: Cmmm (#65)

Basic Information

Formula
Ce2Sn
Alex-ID
agm005541008
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
166.38
ų
Cell a
4.6545
Å
Cell b
4.4276
Å
Cell c
8.4023
Å
α angle
90.00
°
β angle
106.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sn
Ce
4.00 · 66.7%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.4773
eV/atom
Corrected total energy
-34.6052
eV
Raw total energy
-34.6052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
17.1812
Total magnetisation
3.0880
μB

Additional Information

Prototype ID

AB2_2972_spg65

Decomposition

Ce3Sn Ce5Sn4

Computed at

2023-05-28 14:37:44.635977

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: agm005541008).

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 agm005541008
data_agm005541008
_cell_length_a     4.65451
_cell_length_b     4.42756
_cell_length_c     8.40232
_cell_angle_alpha  90.00000
_cell_angle_beta   106.07992
_cell_angle_gamma  90.00000
_cell_volume       166.38165
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.81190 0.50000 0.62380 1.00000
  Ce4 Ce 0.18810 0.50000 0.37620 1.00000
  Sn1 Sn 0.64861 0.00000 0.29722 1.00000
  Sn2 Sn 0.35139 0.00000 0.70278 1.00000
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