Navigation

HEAS Data Platform · Materials Science Database

Cd6AsF8

Alexandria ALEX

Alex-ID: agm072558058 · Space group: P-1 (#2)

Basic Information

Formula
Cd6AsF8
Alex-ID
agm072558058
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
251.43
ų
Cell a
6.7637
Å
Cell b
6.7809
Å
Cell c
7.2010
Å
α angle
65.69
°
β angle
64.97
°
γ angle
60.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6AsF8
Cd
6.00 · 40.0%
As
1.00 · 6.7%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-1.9541
eV/atom
Corrected total energy
-50.8664
eV
Raw total energy
-50.8664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Cd3As2 Cd CdF2

Computed at

2024-10-06 02:41:09.305062

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: agm072558058).

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 agm072558058
data_agm072558058
_cell_length_a     6.76370
_cell_length_b     6.78087
_cell_length_c     7.20102
_cell_angle_alpha  65.69063
_cell_angle_beta   64.96852
_cell_angle_gamma  60.39694
_cell_volume       251.42937
_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
  Cd1 Cd 0.36592 0.98511 0.19484 1.00000
  Cd2 Cd 0.00068 0.68316 0.20480 1.00000
  Cd3 Cd 0.62293 0.32834 0.24155 1.00000
  Cd4 Cd 0.14888 0.20692 0.73792 1.00000
  Cd5 Cd 0.51396 0.50885 0.72801 1.00000
  Cd6 Cd 0.89179 0.86375 0.69106 1.00000
  As1 As 0.75740 0.09600 0.96632 1.00000
  F1 F 0.39160 0.68214 0.03854 1.00000
  F2 F 0.12309 0.50978 0.89410 1.00000
  F3 F 0.23117 0.32518 0.35393 1.00000
  F4 F 0.67051 0.57751 0.32928 1.00000
  F5 F 0.99247 0.98957 0.32958 1.00000
  F6 F 0.28358 0.86684 0.57881 1.00000
  F7 F 0.84420 0.61460 0.60332 1.00000
  F8 F 0.52236 0.20244 0.60299 1.00000
Get direct link