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CeCoSn2

Alexandria ALEX

Alex-ID: agm002264153 · Space group: Cmcm (#63)

Basic Information

Formula
CeCoSn2
Alex-ID
agm002264153
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
174.26
ų
Cell a
4.3841
Å
Cell b
5.9649
Å
Cell c
7.1656
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCoSn2
Co
2.00 · 25.0%
Sn
4.00 · 50.0%
Ce
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-0.4111
eV/atom
Corrected total energy
-45.4157
eV
Raw total energy
-45.4157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
12.3494
Total magnetisation
1.0386
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

CeCoSn CeSn3 Co

Computed at

2023-03-25 01:27:19.739328

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: agm002264153).

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 agm002264153
data_agm002264153
_cell_length_a     4.38410
_cell_length_b     5.96486
_cell_length_c     7.16558
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.56749
_cell_volume       174.26423
_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
  Co1 Co 0.81388 0.62788 0.75000 1.00000
  Co2 Co 0.18612 0.37212 0.25000 1.00000
  Sn1 Sn 0.35034 0.70081 0.95913 1.00000
  Sn2 Sn 0.64966 0.29919 0.04087 1.00000
  Sn3 Sn 0.64966 0.29919 0.45913 1.00000
  Sn4 Sn 0.35034 0.70081 0.54087 1.00000
  Ce1 Ce 0.05936 0.11868 0.75000 1.00000
  Ce2 Ce 0.94064 0.88132 0.25000 1.00000
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