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Ce5In2Sn

Alexandria ALEX

Alex-ID: agm005841807 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce5In2Sn
Alex-ID
agm005841807
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
223.64
ų
Cell a
6.6591
Å
Cell b
6.6592
Å
Cell c
6.6579
Å
α angle
105.49
°
β angle
105.49
°
γ angle
117.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5In2Sn
Ce
5.00 · 62.5%
In
2.00 · 25.0%
Sn
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-0.2916
eV/atom
Corrected total energy
-41.5444
eV
Raw total energy
-41.5444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
24.9554
Total magnetisation
5.4517
μB

Additional Information

Prototype ID

AB2C5_421_spg107

Decomposition

Ce3Sn CeIn

Computed at

2023-08-25 18:57:24

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: agm005841807).

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 agm005841807
data_agm005841807
_cell_length_a     6.65915
_cell_length_b     6.65923
_cell_length_c     6.65789
_cell_angle_alpha  105.49130
_cell_angle_beta   105.49266
_cell_angle_gamma  117.76847
_cell_volume       223.63957
_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 0.27771 0.27792 0.50006 1.00000
  Ce2 Ce 0.27787 0.77763 0.00001 1.00000
  Ce3 Ce 0.77788 0.27777 0.99999 1.00000
  Ce4 Ce 0.77766 0.77788 0.49994 1.00000
  Ce5 Ce 0.27833 0.27792 0.00001 1.00000
  In1 In 0.27775 0.77799 0.50011 1.00000
  In2 In 0.77767 0.27791 0.49989 1.00000
  Sn1 Sn 0.77812 0.77797 1.00000 1.00000
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