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Ce2YI6

Alexandria ALEX

Alex-ID: agm005756236 · Space group: C2/m (#12)

Basic Information

Formula
Ce2YI6
Alex-ID
agm005756236
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.88
ų
Cell a
4.2076
Å
Cell b
9.0165
Å
Cell c
11.5953
Å
α angle
115.11
°
β angle
90.00
°
γ angle
103.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2YI6
Ce
2.00 · 22.2%
Y
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-1.2360
eV/atom
Corrected total energy
-38.7560
eV
Raw total energy
-38.7560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
15.0621
Total magnetisation
4.0684
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

YI3 Ce CeI2

Computed at

2023-07-10 16:16:04.253906

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: agm005756236).

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 agm005756236
data_agm005756236
_cell_length_a     4.20764
_cell_length_b     9.01648
_cell_length_c     11.59533
_cell_angle_alpha  115.11006
_cell_angle_beta   90.00000
_cell_angle_gamma  103.49323
_cell_volume       384.87968
_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 0.67810 0.35622 0.85081 1.00000
  Ce2 Ce 0.32187 0.64379 0.14920 1.00000
  Y1 Y 1.00000 0.00000 0.50000 1.00000
  I1 I 0.32231 0.64464 0.87334 1.00000
  I2 I 0.67768 0.35538 0.12666 1.00000
  I3 I 0.97705 0.95412 0.22106 1.00000
  I4 I 0.63974 0.27948 0.54800 1.00000
  I5 I 0.02294 0.04590 0.77894 1.00000
  I6 I 0.36026 0.72052 0.45200 1.00000
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