Navigation

HEAS Data Platform · Materials Science Database

CeSm5Sn6

Alexandria ALEX

Alex-ID: agm003676423 · Space group: C2/m (#12)

Basic Information

Formula
CeSm5Sn6
Alex-ID
agm003676423
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.85
ų
Cell a
8.5544
Å
Cell b
6.1681
Å
Cell c
8.4808
Å
α angle
68.68
°
β angle
79.08
°
γ angle
58.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm5Sn6
Ce
1.00 · 8.3%
Sm
5.00 · 41.7%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
-0.6096
eV/atom
Corrected total energy
-60.8841
eV
Raw total energy
-60.8841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
14.6298
Total magnetisation
0.8156
μB

Additional Information

Prototype ID

AB5C6_69_spg12

Decomposition

SmSn Ce2Sn3 Ce5Sn4

Computed at

2022-04-10 04:09:03.021773

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: agm003676423).

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 agm003676423
data_agm003676423
_cell_length_a     8.55437
_cell_length_b     6.16810
_cell_length_c     8.48084
_cell_angle_alpha  68.67554
_cell_angle_beta   79.08296
_cell_angle_gamma  58.61424
_cell_volume       355.85497
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.16199 0.67602 1.00000
  Sm2 Sm 1.00000 0.32912 0.34176 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.00000 0.67088 0.65824 1.00000
  Sm5 Sm 0.50000 0.83801 0.32398 1.00000
  Sn1 Sn 0.74271 0.09228 0.33508 1.00000
  Sn2 Sn 0.25729 0.57263 0.33508 1.00000
  Sn3 Sn 0.23818 0.26688 1.00000 1.00000
  Sn4 Sn 0.76182 0.73312 0.00000 1.00000
  Sn5 Sn 0.74271 0.42737 0.66492 1.00000
  Sn6 Sn 0.25729 0.90772 0.66492 1.00000
Get direct link