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Ce2SmI6

Alexandria ALEX

Alex-ID: agm005758211 · Space group: C2/m (#12)

Basic Information

Formula
Ce2SmI6
Alex-ID
agm005758211
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.43
ų
Cell a
4.2247
Å
Cell b
9.1871
Å
Cell c
11.0010
Å
α angle
112.71
°
β angle
90.00
°
γ angle
103.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SmI6
Ce
2.00 · 22.2%
Sm
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-1.2446
eV/atom
Corrected total energy
-37.0930
eV
Raw total energy
-37.0930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
14.8451
Total magnetisation
3.8974
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

SmI2 CeI2

Computed at

2023-07-07 12:46:27.838239

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: agm005758211).

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 agm005758211
data_agm005758211
_cell_length_a     4.22467
_cell_length_b     9.18712
_cell_length_c     11.00095
_cell_angle_alpha  112.71338
_cell_angle_beta   90.00000
_cell_angle_gamma  103.29256
_cell_volume       381.43101
_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 0.67579 0.35160 0.84735 1.00000
  Ce2 Ce 0.32419 0.64842 0.15265 1.00000
  Sm1 Sm 0.99999 0.00000 0.50000 1.00000
  I1 I 0.31271 0.62544 0.85486 1.00000
  I2 I 0.68727 0.37457 0.14514 1.00000
  I3 I 0.97028 0.94059 0.19887 1.00000
  I4 I 0.63694 0.27388 0.53149 1.00000
  I5 I 0.02970 0.05942 0.80113 1.00000
  I6 I 0.36306 0.72613 0.46851 1.00000
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