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Ce2Sn

Alexandria ALEX

Alex-ID: agm034649969 · Space group: Pnma (#62)

Basic Information

Formula
Ce2Sn
Alex-ID
agm034649969
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
336.54
ų
Cell a
4.7460
Å
Cell b
6.7334
Å
Cell c
10.5312
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sn
Ce
8.00 · 66.7%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.4748
eV/atom
Corrected total energy
-69.1794
eV
Raw total energy
-69.1794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
36.1676
Total magnetisation
7.9325
μB

Additional Information

Prototype ID

AB2_2823_spg62

Decomposition

Ce3Sn Ce5Sn4

Computed at

2025-02-26 04:11:36

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: agm034649969).

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 agm034649969
data_agm034649969
_cell_length_a     4.74596
_cell_length_b     6.73339
_cell_length_c     10.53125
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       336.54087
_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 0.25000 0.11679 0.30140 1.00000
  Ce2 Ce 0.25000 0.61679 0.19860 1.00000
  Ce3 Ce 0.75000 0.88321 0.69860 1.00000
  Ce4 Ce 0.75000 0.38321 0.80140 1.00000
  Ce5 Ce 0.25000 0.17760 0.92266 1.00000
  Ce6 Ce 0.25000 0.67760 0.57734 1.00000
  Ce7 Ce 0.75000 0.82240 0.07734 1.00000
  Ce8 Ce 0.75000 0.32240 0.42266 1.00000
  Sn1 Sn 0.25000 0.18861 0.61484 1.00000
  Sn2 Sn 0.25000 0.68861 0.88516 1.00000
  Sn3 Sn 0.75000 0.81139 0.38516 1.00000
  Sn4 Sn 0.75000 0.31139 0.11484 1.00000
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