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Be(InCl2)2

Alexandria ALEX

Alex-ID: agm096602162 · Space group: P1 (#1)

Basic Information

Formula
Be(InCl2)2
Alex-ID
agm096602162
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
237.86
ų
Cell a
4.3025
Å
Cell b
6.2196
Å
Cell c
10.2726
Å
α angle
97.15
°
β angle
112.98
°
γ angle
104.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(InCl2)2
Be
1.00 · 14.3%
In
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-1.3765
eV/atom
Corrected total energy
-23.9163
eV
Raw total energy
-23.9163
eV

Electronic Structure

Indirect band gap
2.6205
eV
Direct band gap
2.8442
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

BeInCl3 InCl

Computed at

2025-04-10 15:11:59

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: agm096602162).

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 agm096602162
data_agm096602162
_cell_length_a     4.30247
_cell_length_b     6.21965
_cell_length_c     10.27257
_cell_angle_alpha  97.15441
_cell_angle_beta   112.98007
_cell_angle_gamma  104.13225
_cell_volume       237.85856
_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 0.59698 0.92335 0.13629 1.00000
  In1 In 0.04276 0.19199 0.86379 1.00000
  In2 In 0.72897 0.35018 0.45041 1.00000
  Cl1 Cl 0.41324 0.72346 0.94614 1.00000
  Cl2 Cl 0.47658 0.84523 0.28968 1.00000
  Cl3 Cl 0.36289 0.22853 0.64712 1.00000
  Cl4 Cl 0.87857 0.23727 0.16658 1.00000
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