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Ce7AsI12

Alexandria ALEX

Alex-ID: agm005807580 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ce7AsI12
Alex-ID
agm005807580
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
805.70
ų
Cell a
9.9706
Å
Cell b
9.9706
Å
Cell c
9.9706
Å
α angle
107.85
°
β angle
107.85
°
γ angle
107.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7AsI12
Ce
7.00 · 35.0%
As
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-1.2626
eV/atom
Corrected total energy
-90.0398
eV
Raw total energy
-90.0398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
56.8936
Total magnetisation
8.9206
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Ce2AsI2 CeI2

Computed at

2023-07-15 14:47:24.724828

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: agm005807580).

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 agm005807580
data_agm005807580
_cell_length_a     9.97064
_cell_length_b     9.97064
_cell_length_c     9.97064
_cell_angle_alpha  107.84561
_cell_angle_beta   107.84562
_cell_angle_gamma  107.84562
_cell_volume       805.69546
_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 0.96175 0.68006 0.89016 1.00000
  Ce2 Ce 0.31994 0.10984 0.03825 1.00000
  Ce3 Ce 0.10984 0.03825 0.31994 1.00000
  Ce4 Ce 0.50000 0.50000 0.50000 1.00000
  Ce5 Ce 0.89016 0.96175 0.68006 1.00000
  Ce6 Ce 0.68006 0.89016 0.96175 1.00000
  Ce7 Ce 0.03825 0.31994 0.10984 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92212 0.31239 0.76886 1.00000
  I2 I 0.68761 0.23114 0.07788 1.00000
  I3 I 0.47324 0.15145 0.39096 1.00000
  I4 I 0.84855 0.60904 0.52676 1.00000
  I5 I 0.23114 0.07788 0.68761 1.00000
  I6 I 0.60904 0.52676 0.84855 1.00000
  I7 I 0.39096 0.47324 0.15145 1.00000
  I8 I 0.76886 0.92212 0.31239 1.00000
  I9 I 0.15145 0.39096 0.47324 1.00000
  I10 I 0.52676 0.84855 0.60904 1.00000
  I11 I 0.31239 0.76886 0.92212 1.00000
  I12 I 0.07788 0.68761 0.23114 1.00000
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