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BeCd2F4

Alexandria ALEX

Alex-ID: agm096527296 · Space group: P2 (#3)

Basic Information

Formula
BeCd2F4
Alex-ID
agm096527296
Elements
3
Sites
7
Space group
P2 (#3)
Crystal system
monoclinic
Volume
119.19
ų
Cell a
4.0681
Å
Cell b
4.1907
Å
Cell c
7.0825
Å
α angle
89.98
°
β angle
80.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCd2F4
Be
1.00 · 14.3%
Cd
2.00 · 28.6%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-2.5307
eV/atom
Corrected total energy
-28.9707
eV
Raw total energy
-28.9707
eV

Electronic Structure

Indirect band gap
1.4673
eV
Direct band gap
2.7452
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_175_spg65

Decomposition

CdF2 Cd BeF2

Computed at

2025-04-10 14:36:52

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: agm096527296).

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 agm096527296
data_agm096527296
_cell_length_a     4.06812
_cell_length_b     4.19068
_cell_length_c     7.08252
_cell_angle_alpha  89.98268
_cell_angle_beta   80.78407
_cell_angle_gamma  89.99724
_cell_volume       119.18543
_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 0.78572 0.52621 0.07139 1.00000
  Cd1 Cd 0.19376 0.87740 0.75955 1.00000
  Cd2 Cd 0.37780 0.87705 0.38332 1.00000
  F1 F 0.63335 0.76517 0.93236 1.00000
  F2 F 0.93804 0.76504 0.21047 1.00000
  F3 F 0.05717 0.34455 0.93458 1.00000
  F4 F 0.51415 0.34459 0.20833 1.00000
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