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Ce(Re2Sn)2

Alexandria ALEX

Alex-ID: agm002243202 · Space group: Cmmm (#65)

Basic Information

Formula
Ce(Re2Sn)2
Alex-ID
agm002243202
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
142.77
ų
Cell a
4.2480
Å
Cell b
4.2733
Å
Cell c
8.1501
Å
α angle
105.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Re2Sn)2
Re
4.00 · 57.1%
Sn
2.00 · 28.6%
Ce
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2021
eV/atom
Formation energy
-0.0538
eV/atom
Corrected total energy
-64.1085
eV
Raw total energy
-64.1085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
9.5664
Total magnetisation
0.6285
μB

Additional Information

Prototype ID

AB2C4_87_spg65

Decomposition

Re CeSn2

Computed at

2018-06-30 23:05:14

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: agm002243202).

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 agm002243202
data_agm002243202
_cell_length_a     4.24799
_cell_length_b     4.27333
_cell_length_c     8.15008
_cell_angle_alpha  105.20329
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.77072
_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
  Re1 Re 0.50000 0.79803 0.59603 1.00000
  Re2 Re 0.00000 0.70399 0.40800 1.00000
  Re3 Re 0.50000 0.20197 0.40397 1.00000
  Re4 Re 0.00000 0.29601 0.59200 1.00000
  Sn1 Sn 0.50000 0.58970 0.17938 1.00000
  Sn2 Sn 0.50000 0.41030 0.82062 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
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