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AcAl2F8

Alexandria ALEX

Alex-ID: agm005998323 · Space group: P-3m1 (#164)

Basic Information

Formula
AcAl2F8
Alex-ID
agm005998323
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
171.53
ų
Cell a
3.7537
Å
Cell b
7.2643
Å
Cell c
7.2640
Å
α angle
120.00
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAl2F8
Ac
1.00 · 9.1%
Al
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1966
eV/atom
Formation energy
-3.8243
eV/atom
Corrected total energy
-65.0315
eV
Raw total energy
-65.0315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

AlF3 Al AcF3

Computed at

2023-10-14 17:26:36.086990

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: agm005998323).

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 agm005998323
data_agm005998323
_cell_length_a     3.75370
_cell_length_b     7.26430
_cell_length_c     7.26399
_cell_angle_alpha  120.00308
_cell_angle_beta   90.00240
_cell_angle_gamma  89.99403
_cell_volume       171.53203
_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
  Ac1 Ac 0.00000 0.00000 0.99999 1.00000
  Al1 Al 0.20062 0.33332 0.66668 1.00000
  Al2 Al 0.79938 0.66668 0.33330 1.00000
  F1 F 0.30187 0.66668 0.33328 1.00000
  F2 F 0.69813 0.33332 0.66669 1.00000
  F3 F 0.80165 0.80198 0.19342 1.00000
  F4 F 0.19832 0.19343 0.39148 1.00000
  F5 F 0.19826 0.60852 0.80197 1.00000
  F6 F 0.19835 0.19802 0.80657 1.00000
  F7 F 0.80168 0.80656 0.60850 1.00000
  F8 F 0.80174 0.39148 0.19802 1.00000
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