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Cd4ReF12

Alexandria ALEX

Alex-ID: agm099415963 · Space group: P-1 (#2)

Basic Information

Formula
Cd4ReF12
Alex-ID
agm099415963
Elements
3
Sites
17
Space group
P-1 (#2)
Crystal system
triclinic
Volume
276.19
ų
Cell a
4.1189
Å
Cell b
7.2618
Å
Cell c
9.3220
Å
α angle
88.38
°
β angle
97.17
°
γ angle
93.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4ReF12
Cd
4.00 · 23.5%
Re
1.00 · 5.9%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-2.3746
eV/atom
Corrected total energy
-73.5570
eV
Raw total energy
-73.5570
eV

Electronic Structure

Indirect band gap
0.7181
eV
Direct band gap
0.8105
eV
DOS at Fermi level
-0.2377
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB4C12_994_spg8

Decomposition

CdReF6 CdF2

Computed at

2025-04-14 21:00:36

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: agm099415963).

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 agm099415963
data_agm099415963
_cell_length_a     4.11893
_cell_length_b     7.26183
_cell_length_c     9.32195
_cell_angle_alpha  88.38321
_cell_angle_beta   97.16901
_cell_angle_gamma  93.07703
_cell_volume       276.18507
_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 0.75086 0.13355 0.00617 1.00000
  Cd2 Cd 0.36881 0.97806 0.28935 1.00000
  Cd3 Cd 0.80607 0.58075 0.15199 1.00000
  Cd4 Cd 0.42487 0.42440 0.43513 1.00000
  Re1 Re 0.58975 0.77973 0.72044 1.00000
  F1 F 0.64531 0.04460 0.76221 1.00000
  F2 F 0.83463 0.90670 0.21001 1.00000
  F3 F 0.53352 0.51488 0.67869 1.00000
  F4 F 0.34036 0.65227 0.23120 1.00000
  F5 F 0.64160 0.74796 0.93148 1.00000
  F6 F 0.53812 0.81157 0.50945 1.00000
  F7 F 0.25298 0.02660 0.02820 1.00000
  F8 F 0.21277 0.14837 0.45329 1.00000
  F9 F 0.08974 0.77972 0.72045 1.00000
  F10 F 0.92280 0.53158 0.41295 1.00000
  F11 F 0.96102 0.40991 0.98819 1.00000
  F12 F 0.58679 0.27935 0.22079 1.00000
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