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Ac(O3F)2

Alexandria ALEX

Alex-ID: agm005774637 · Space group: P-1 (#2)

Basic Information

Formula
Ac(O3F)2
Alex-ID
agm005774637
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
137.98
ų
Cell a
4.0498
Å
Cell b
6.3638
Å
Cell c
7.5895
Å
α angle
133.29
°
β angle
102.40
°
γ angle
86.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(O3F)2
Ac
1.00 · 11.1%
O
6.00 · 66.7%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8562
eV/atom
Corrected total energy
-53.4049
eV
Raw total energy
-49.1911
eV

Electronic Structure

Indirect band gap
0.2653
eV
Direct band gap
0.5088
eV
DOS at Fermi level
0.1203
Total magnetisation
1.0344
μB

Additional Information

Prototype ID

AB2C6_3023_spg2

Decomposition

Ac(O3F)2

Computed at

2023-07-09 03:25:25.610834

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: agm005774637).

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 agm005774637
data_agm005774637
_cell_length_a     4.04983
_cell_length_b     6.36377
_cell_length_c     7.58954
_cell_angle_alpha  133.29225
_cell_angle_beta   102.39951
_cell_angle_gamma  86.60532
_cell_volume       137.97872
_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
  O1 O 0.04188 0.57828 0.22007 1.00000
  O2 O 0.95812 0.42172 0.77993 1.00000
  O3 O 0.76145 0.56446 0.43472 1.00000
  O4 O 0.11341 0.27553 0.59710 1.00000
  O5 O 0.88659 0.72447 0.40290 1.00000
  O6 O 0.23855 0.43554 0.56528 1.00000
  F1 F 0.56227 0.92440 0.13191 1.00000
  F2 F 0.43773 0.07560 0.86809 1.00000
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