Navigation

HEAS Data Platform · Materials Science Database

Be2CdF6

Alexandria ALEX

Alex-ID: agm005708623 · Space group: Ibam (#72)

Basic Information

Formula
Be2CdF6
Alex-ID
agm005708623
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
277.43
ų
Cell a
4.7191
Å
Cell b
8.0458
Å
Cell c
8.0458
Å
α angle
90.86
°
β angle
107.08
°
γ angle
107.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2CdF6
Be
4.00 · 22.2%
Cd
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-3.1616
eV/atom
Corrected total energy
-90.7079
eV
Raw total energy
-90.7079
eV

Electronic Structure

Indirect band gap
4.9887
eV
Direct band gap
5.0720
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_785_spg72

Decomposition

CdF2 BeF2

Computed at

2023-07-06 11:41:56.623891

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: agm005708623).

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 agm005708623
data_agm005708623
_cell_length_a     4.71911
_cell_length_b     8.04584
_cell_length_c     8.04584
_cell_angle_alpha  90.86193
_cell_angle_beta   107.07804
_cell_angle_gamma  107.07803
_cell_volume       277.42664
_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 0.20490 0.32543 0.17511 1.00000
  Be2 Be 0.29510 0.82489 0.67457 1.00000
  Be3 Be 0.79510 0.67457 0.82489 1.00000
  Be4 Be 0.70490 0.17511 0.32543 1.00000
  Cd1 Cd 0.25000 0.75010 0.24990 1.00000
  Cd2 Cd 0.75000 0.24990 0.75010 1.00000
  F1 F 0.38002 0.20885 0.29228 1.00000
  F2 F 0.11998 0.70772 0.79115 1.00000
  F3 F 0.61998 0.79115 0.70772 1.00000
  F4 F 0.88002 0.29228 0.20885 1.00000
  F5 F 0.89382 0.22904 0.52155 1.00000
  F6 F 0.60618 0.47845 0.77096 1.00000
  F7 F 0.10618 0.77096 0.47845 1.00000
  F8 F 0.39382 0.52155 0.22904 1.00000
  F9 F 0.14243 0.27039 0.97916 1.00000
  F10 F 0.35757 0.02084 0.72961 1.00000
  F11 F 0.85757 0.72961 0.02084 1.00000
  F12 F 0.64243 0.97916 0.27039 1.00000
Get direct link