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Ce(SmI4)2

Alexandria ALEX

Alex-ID: agm003523933 · Space group: C2/m (#12)

Basic Information

Formula
Ce(SmI4)2
Alex-ID
agm003523933
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
644.67
ų
Cell a
7.3974
Å
Cell b
9.6015
Å
Cell c
9.6015
Å
α angle
71.28
°
β angle
87.14
°
γ angle
87.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(SmI4)2
Ce
1.00 · 9.1%
Sm
2.00 · 18.2%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
-1.2079
eV/atom
Corrected total energy
-41.0690
eV
Raw total energy
-41.0690
eV

Electronic Structure

Indirect band gap
0.0044
eV
Direct band gap
0.0100
eV
DOS at Fermi level
10.1024
Total magnetisation
2.0076
μB

Additional Information

Prototype ID

AB2C8_351_spg12

Decomposition

Ce2I5 SmI3 SmI2

Computed at

2022-03-15 10:06:48.602329

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: agm003523933).

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 agm003523933
data_agm003523933
_cell_length_a     7.39743
_cell_length_b     9.60146
_cell_length_c     9.60146
_cell_angle_alpha  71.28399
_cell_angle_beta   87.14076
_cell_angle_gamma  87.14076
_cell_volume       644.67496
_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 0.64682 0.81462 0.81462 1.00000
  Sm2 Sm 0.35318 0.18538 0.18538 1.00000
  I1 I 0.23977 0.28695 0.87264 1.00000
  I2 I 0.76023 0.12736 0.71305 1.00000
  I3 I 0.23741 0.81777 0.81777 1.00000
  I4 I 0.76259 0.18223 0.18223 1.00000
  I5 I 0.23977 0.87264 0.28695 1.00000
  I6 I 0.76023 0.71305 0.12736 1.00000
  I7 I 0.77293 0.63610 0.63610 1.00000
  I8 I 0.22707 0.36390 0.36390 1.00000
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