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Ca2CeI6

Alexandria ALEX

Alex-ID: agm005758095 · Space group: C2/m (#12)

Basic Information

Formula
Ca2CeI6
Alex-ID
agm005758095
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
417.83
ų
Cell a
4.4053
Å
Cell b
8.8596
Å
Cell c
11.7211
Å
α angle
108.81
°
β angle
90.00
°
γ angle
104.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CeI6
Ca
2.00 · 22.2%
Ce
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-1.4620
eV/atom
Corrected total energy
-32.3967
eV
Raw total energy
-32.3967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
8.6826
Total magnetisation
2.0206
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

CeI2 CaI2

Computed at

2023-07-06 13:12:43.834690

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: agm005758095).

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 agm005758095
data_agm005758095
_cell_length_a     4.40528
_cell_length_b     8.85960
_cell_length_c     11.72112
_cell_angle_alpha  108.81049
_cell_angle_beta   89.99993
_cell_angle_gamma  104.39560
_cell_volume       417.82857
_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
  Ca1 Ca 0.66809 0.33621 0.83384 1.00000
  Ca2 Ca 0.33188 0.66382 0.16616 1.00000
  Ce1 Ce 1.00000 0.00000 0.50000 1.00000
  I1 I 0.30580 0.61162 0.88516 1.00000
  I2 I 0.69418 0.38840 0.11484 1.00000
  I3 I 0.97015 0.94032 0.21040 1.00000
  I4 I 0.64841 0.29682 0.55598 1.00000
  I5 I 0.02984 0.05969 0.78960 1.00000
  I6 I 0.35159 0.70318 0.44402 1.00000
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