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Ce6FeCoSn2

Alexandria ALEX

Alex-ID: agm004929328 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce6FeCoSn2
Alex-ID
agm004929328
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
265.99
ų
Cell a
7.2441
Å
Cell b
7.2441
Å
Cell c
7.2053
Å
α angle
59.84
°
β angle
59.84
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6FeCoSn2
Ce
6.00 · 60.0%
Fe
1.00 · 10.0%
Co
1.00 · 10.0%
Sn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.3542
eV/atom
Corrected total energy
-62.7378
eV
Raw total energy
-62.7378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
28.0968
Total magnetisation
3.6867
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ce3CoSn Ce3FeSn

Computed at

2022-07-22 16:09:32.241277

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: agm004929328).

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 agm004929328
data_agm004929328
_cell_length_a     7.24413
_cell_length_b     7.24414
_cell_length_c     7.20527
_cell_angle_alpha  59.84302
_cell_angle_beta   59.84289
_cell_angle_gamma  90.04226
_cell_volume       265.99257
_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 0.23817 0.23817 0.52368 1.00000
  Ce2 Ce 0.74626 0.74619 0.99989 1.00000
  Ce3 Ce 0.25358 0.74649 0.99999 1.00000
  Ce4 Ce 0.74641 0.25350 0.00001 1.00000
  Ce5 Ce 0.25374 0.25381 0.00011 1.00000
  Ce6 Ce 0.76183 0.76183 0.47632 1.00000
  Fe1 Fe 1.00000 1.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.75001 0.24999 0.50001 1.00000
  Sn2 Sn 0.25000 0.75001 0.49999 1.00000
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