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CeCo2Sn

Alexandria ALEX

Alex-ID: agm002264697 · Space group: Pmma (#51)

Basic Information

Formula
CeCo2Sn
Alex-ID
agm002264697
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
145.96
ų
Cell a
4.1094
Å
Cell b
5.1805
Å
Cell c
6.8560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCo2Sn
Co
4.00 · 50.0%
Sn
2.00 · 25.0%
Ce
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.3544
eV/atom
Corrected total energy
-51.2040
eV
Raw total energy
-51.2040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0484
eV
DOS at Fermi level
5.5739
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

ABC2_35_spg51

Decomposition

CeCoSn Co

Computed at

2018-12-30 06:49:41

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: agm002264697).

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 agm002264697
data_agm002264697
_cell_length_a     4.10941
_cell_length_b     5.18048
_cell_length_c     6.85604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       145.95642
_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 0.00000 0.25000 0.89105 1.00000
  Co2 Co 0.00000 0.75000 0.10895 1.00000
  Co3 Co 0.50000 0.00000 0.00000 1.00000
  Co4 Co 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.50000 0.25000 0.65957 1.00000
  Sn2 Sn 0.50000 0.75000 0.34043 1.00000
  Ce1 Ce 0.00000 0.75000 0.74529 1.00000
  Ce2 Ce 0.00000 0.25000 0.25471 1.00000
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