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BeAlZnCl2

Alexandria ALEX

Alex-ID: agm001451069 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BeAlZnCl2
Alex-ID
agm001451069
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
107.76
ų
Cell a
4.2445
Å
Cell b
5.9813
Å
Cell c
4.2445
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeAlZnCl2
Be
1.00 · 20.0%
Zn
1.00 · 20.0%
Al
1.00 · 20.0%
Cl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.8280
eV/atom
Formation energy
-0.2846
eV/atom
Corrected total energy
-12.6809
eV
Raw total energy
-12.6809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_45_spg123

Decomposition

Al6Zn Al3Zn4 BeCl2

Computed at

2016-09-12 05:27:06

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: agm001451069).

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 agm001451069
data_agm001451069
_cell_length_a     4.24453
_cell_length_b     5.98128
_cell_length_c     4.24453
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       107.75892
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.50000 1.00000
  Cl2 Cl 0.50000 0.00000 0.00000 1.00000
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