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Be2CdI6

Alexandria ALEX

Alex-ID: agm097636859 · Space group: P2/m (#10)

Basic Information

Formula
Be2CdI6
Alex-ID
agm097636859
Elements
3
Sites
9
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
362.32
ų
Cell a
9.3415
Å
Cell b
4.0411
Å
Cell c
11.8172
Å
α angle
90.12
°
β angle
113.09
°
γ angle
115.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2CdI6
Be
2.00 · 22.2%
Cd
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.5177
eV/atom
Corrected total energy
-22.3362
eV
Raw total energy
-22.3362
eV

Electronic Structure

Indirect band gap
2.0562
eV
Direct band gap
2.4391
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_105_spg2

Decomposition

CdI2 BeI2

Computed at

2025-04-08 13:20:21

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: agm097636859).

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 agm097636859
data_agm097636859
_cell_length_a     9.34146
_cell_length_b     4.04114
_cell_length_c     11.81720
_cell_angle_alpha  90.11575
_cell_angle_beta   113.08522
_cell_angle_gamma  115.54284
_cell_volume       362.31814
_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
  Be1 Be 0.63190 0.02021 0.10854 1.00000
  Be2 Be 0.81155 0.20082 0.39092 1.00000
  Cd1 Cd 0.72326 0.61194 0.75029 1.00000
  I1 I 0.53980 0.42792 0.97194 1.00000
  I2 I 0.90389 0.79385 0.52765 1.00000
  I3 I 0.98108 0.36957 0.88785 1.00000
  I4 I 0.94322 0.33157 0.24591 1.00000
  I5 I 0.46504 0.85413 0.61322 1.00000
  I6 I 0.50027 0.88999 0.25368 1.00000
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