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Ce7BI12

Alexandria ALEX

Alex-ID: agm005776773 · Space group: R-3 (#148)

Basic Information

Formula
Ce7BI12
Alex-ID
agm005776773
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
797.71
ų
Cell a
9.9137
Å
Cell b
9.9137
Å
Cell c
9.9137
Å
α angle
107.60
°
β angle
107.60
°
γ angle
107.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7BI12
Ce
7.00 · 35.0%
B
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-1.1282
eV/atom
Corrected total energy
-89.3796
eV
Raw total energy
-89.3796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
49.8358
Total magnetisation
10.6983
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

CeB4 Ce CeI2

Computed at

2023-07-15 12:32:51.116840

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: agm005776773).

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 agm005776773
data_agm005776773
_cell_length_a     9.91366
_cell_length_b     9.91366
_cell_length_c     9.91365
_cell_angle_alpha  107.60259
_cell_angle_beta   107.60260
_cell_angle_gamma  107.60261
_cell_volume       797.70861
_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 0.96893 0.70275 0.89852 1.00000
  Ce2 Ce 0.29725 0.10148 0.03107 1.00000
  Ce3 Ce 0.10148 0.03107 0.29725 1.00000
  Ce4 Ce 0.50000 0.50000 0.50000 1.00000
  Ce5 Ce 0.89852 0.96893 0.70275 1.00000
  Ce6 Ce 0.70275 0.89852 0.96893 1.00000
  Ce7 Ce 0.03107 0.29725 0.10148 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92417 0.31804 0.77262 1.00000
  I2 I 0.68196 0.22738 0.07583 1.00000
  I3 I 0.47139 0.15063 0.38790 1.00000
  I4 I 0.84937 0.61210 0.52861 1.00000
  I5 I 0.22738 0.07583 0.68196 1.00000
  I6 I 0.61210 0.52861 0.84937 1.00000
  I7 I 0.38790 0.47139 0.15063 1.00000
  I8 I 0.77262 0.92417 0.31804 1.00000
  I9 I 0.15063 0.38790 0.47139 1.00000
  I10 I 0.52861 0.84937 0.61210 1.00000
  I11 I 0.31804 0.77262 0.92417 1.00000
  I12 I 0.07583 0.68196 0.22738 1.00000
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