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CeSI2

Alexandria ALEX

Alex-ID: agm005751847 · Space group: Cm (#8)

Basic Information

Formula
CeSI2
Alex-ID
agm005751847
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
153.87
ų
Cell a
4.0970
Å
Cell b
4.9808
Å
Cell c
8.6794
Å
α angle
106.01
°
β angle
90.00
°
γ angle
114.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSI2
Ce
1.00 · 25.0%
S
1.00 · 25.0%
I
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-1.4409
eV/atom
Corrected total energy
-18.9250
eV
Raw total energy
-18.2616
eV

Electronic Structure

Indirect band gap
0.2375
eV
Direct band gap
0.3106
eV
DOS at Fermi level
0.6042
Total magnetisation
0.1215
μB

Additional Information

Prototype ID

ABC2_6999_spg12

Decomposition

Ce(SI)2 CeS2 CeI3

Computed at

2023-07-13 15:21:28.431109

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: agm005751847).

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 agm005751847
data_agm005751847
_cell_length_a     4.09704
_cell_length_b     4.98075
_cell_length_c     8.67944
_cell_angle_alpha  106.01238
_cell_angle_beta   90.00000
_cell_angle_gamma  114.28570
_cell_volume       153.87183
_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 0.74307 0.48614 0.37492 1.00000
  S1 S 0.44031 0.88062 0.37509 1.00000
  I1 I 0.07656 0.15312 0.09239 1.00000
  I2 I 0.24006 0.48011 0.65760 1.00000
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