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Ac4O3F8

Alexandria ALEX

Alex-ID: agm005703405 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ac4O3F8
Alex-ID
agm005703405
Elements
3
Sites
30
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
455.47
ų
Cell a
8.6362
Å
Cell b
8.6362
Å
Cell c
8.6362
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4O3F8
Ac
8.00 · 26.7%
O
6.00 · 20.0%
F
16.00 · 53.3%

Energy & Stability

Energy above hull
0.2300
eV/atom
Formation energy
-3.9277
eV/atom
Corrected total energy
-203.1766
eV
Raw total energy
-198.9629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1722
Total magnetisation
4.0072
μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

AcOF AcO3 AcF3

Computed at

2023-06-29 18:23:52.737236

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: agm005703405).

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 agm005703405
data_agm005703405
_cell_length_a     8.63623
_cell_length_b     8.63623
_cell_length_c     8.63623
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       455.46728
_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 0.00000 1.00000
  Ac2 Ac 0.50000 0.50000 0.00000 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  Ac4 Ac 0.50000 0.00000 0.00000 1.00000
  Ac5 Ac 0.00000 0.50000 0.50000 1.00000
  Ac6 Ac 0.50000 0.00000 0.50000 1.00000
  Ac7 Ac 0.00000 0.50000 0.00000 1.00000
  Ac8 Ac 0.50000 0.50000 0.50000 1.00000
  O1 O 0.69784 0.69784 0.30216 1.00000
  O2 O 0.30216 0.30216 0.69784 1.00000
  O3 O 0.69784 0.30216 0.30216 1.00000
  O4 O 0.30216 0.69784 0.69784 1.00000
  O5 O 0.69784 0.30216 0.69784 1.00000
  O6 O 0.30216 0.69784 0.30216 1.00000
  F1 F 0.64547 0.11818 0.11818 1.00000
  F2 F 0.35453 0.88182 0.88182 1.00000
  F3 F 0.11818 0.11818 0.64547 1.00000
  F4 F 0.11818 0.11818 0.11818 1.00000
  F5 F 0.88182 0.88182 0.35453 1.00000
  F6 F 0.88182 0.88182 0.88182 1.00000
  F7 F 0.11818 0.64547 0.11818 1.00000
  F8 F 0.88182 0.35453 0.88182 1.00000
  F9 F 0.99983 0.33339 0.33339 1.00000
  F10 F 0.00017 0.66661 0.66661 1.00000
  F11 F 0.33339 0.33339 0.99983 1.00000
  F12 F 0.33339 0.33339 0.33339 1.00000
  F13 F 0.66661 0.66661 0.00017 1.00000
  F14 F 0.66661 0.66661 0.66661 1.00000
  F15 F 0.33339 0.99983 0.33339 1.00000
  F16 F 0.66661 0.00017 0.66661 1.00000
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