Navigation

HEAS Data Platform · Materials Science Database

BeGa2Cl

Alexandria ALEX

Alex-ID: agm002800544 · Space group: I-42d (#122)

Basic Information

Formula
BeGa2Cl
Alex-ID
agm002800544
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
187.04
ų
Cell a
5.6215
Å
Cell b
5.6215
Å
Cell c
7.1298
Å
α angle
66.78
°
β angle
66.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeGa2Cl
Be
2.00 · 25.0%
Ga
4.00 · 50.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6446
eV/atom
Formation energy
-0.0412
eV/atom
Corrected total energy
-22.4069
eV
Raw total energy
-22.4069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
2.8945
Total magnetisation
1.9291
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Be Ga BeCl2

Computed at

2017-01-21 20:27:54

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: agm002800544).

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 agm002800544
data_agm002800544
_cell_length_a     5.62146
_cell_length_b     5.62146
_cell_length_c     7.12982
_cell_angle_alpha  66.78254
_cell_angle_beta   66.78254
_cell_angle_gamma  90.00000
_cell_volume       187.04370
_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 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.54295 0.12500 0.25000 1.00000
  Ga2 Ga 0.20705 0.62500 0.25000 1.00000
  Ga3 Ga 0.37500 0.45705 0.75000 1.00000
  Ga4 Ga 0.87500 0.79295 0.75000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.75000 0.25000 0.50000 1.00000
Get direct link