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AcO2F3

Alexandria ALEX

Alex-ID: agm005695016 · Space group: C2/c (#15)

Basic Information

Formula
AcO2F3
Alex-ID
agm005695016
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
192.94
ų
Cell a
4.8529
Å
Cell b
8.4732
Å
Cell c
5.5325
Å
α angle
107.29
°
β angle
116.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcO2F3
Ac
2.00 · 16.7%
O
4.00 · 33.3%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.8424
eV/atom
Formation energy
-2.2319
eV/atom
Corrected total energy
-63.3563
eV
Raw total energy
-60.5472
eV

Electronic Structure

Indirect band gap
0.7225
eV
Direct band gap
0.7225
eV
DOS at Fermi level
-0.2267
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C3_486_spg15

Decomposition

O3F AcOF3 Ac(O3F)2

Computed at

2023-08-24 01:32:04.139806

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: agm005695016).

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 agm005695016
data_agm005695016
_cell_length_a     4.85285
_cell_length_b     8.47323
_cell_length_c     5.53253
_cell_angle_alpha  107.29097
_cell_angle_beta   116.01331
_cell_angle_gamma  90.00031
_cell_volume       192.94174
_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 0.10631 0.25000 0.00000 1.00000
  Ac2 Ac 0.89369 0.75000 1.00000 1.00000
  O1 O 0.34020 0.39502 0.58368 1.00000
  O2 O 0.24348 0.89502 0.58368 1.00000
  O3 O 0.75652 0.10498 0.41632 1.00000
  O4 O 0.65980 0.60498 0.41632 1.00000
  F1 F 0.39567 0.75000 0.00000 1.00000
  F2 F 0.60433 0.25000 1.00000 1.00000
  F3 F 0.86930 0.94322 0.71692 1.00000
  F4 F 0.15238 0.55678 0.28308 1.00000
  F5 F 0.84762 0.44322 0.71692 1.00000
  F6 F 0.13070 0.05678 0.28308 1.00000
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