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BeCdF4

Alexandria ALEX

Alex-ID: agm076285502 · Space group: I-42m (#121)

Basic Information

Formula
BeCdF4
Alex-ID
agm076285502
Elements
3
Sites
6
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
71.27
ų
Cell a
4.5768
Å
Cell b
4.5768
Å
Cell c
4.5768
Å
α angle
116.04
°
β angle
116.04
°
γ angle
97.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCdF4
Be
1.00 · 16.7%
Cd
1.00 · 16.7%
F
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-2.9957
eV/atom
Corrected total energy
-28.3063
eV
Raw total energy
-28.3063
eV

Electronic Structure

Indirect band gap
3.9070
eV
Direct band gap
4.2939
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_61_spg216

Decomposition

CdF2 BeF2

Computed at

2025-04-16 12:43:59

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: agm076285502).

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 agm076285502
data_agm076285502
_cell_length_a     4.57685
_cell_length_b     4.57685
_cell_length_c     4.57685
_cell_angle_alpha  116.04385
_cell_angle_beta   116.04385
_cell_angle_gamma  97.00074
_cell_volume       71.27010
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  F1 F 0.46229 0.83406 1.00000 1.00000
  F2 F 0.16594 0.16594 0.62823 1.00000
  F3 F 0.83406 0.46229 1.00000 1.00000
  F4 F 0.53771 0.53771 0.37177 1.00000
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