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AcClF4

Alexandria ALEX

Alex-ID: agm005778686 · Space group: C2/c (#15)

Basic Information

Formula
AcClF4
Alex-ID
agm005778686
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
203.92
ų
Cell a
8.2090
Å
Cell b
4.3438
Å
Cell c
7.2283
Å
α angle
101.98
°
β angle
121.24
°
γ angle
99.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcClF4
Ac
2.00 · 16.7%
Cl
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1914
eV/atom
Formation energy
-3.1718
eV/atom
Corrected total energy
-60.1512
eV
Raw total energy
-60.1512
eV

Electronic Structure

Indirect band gap
3.2388
eV
Direct band gap
3.2414
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2936_spg15

Decomposition

Cl5F ClF3 AcF3

Computed at

2023-07-28 06:44:56.581979

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: agm005778686).

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 agm005778686
data_agm005778686
_cell_length_a     8.20897
_cell_length_b     4.34381
_cell_length_c     7.22833
_cell_angle_alpha  101.97518
_cell_angle_beta   121.24044
_cell_angle_gamma  99.42473
_cell_volume       203.91759
_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 0.63193 0.38193 0.76385 1.00000
  Ac2 Ac 0.36807 0.61807 0.23615 1.00000
  Cl1 Cl 0.15948 0.90948 0.81895 1.00000
  Cl2 Cl 0.84052 0.09052 0.18105 1.00000
  F1 F 0.57674 0.23394 0.35852 1.00000
  F2 F 0.01338 0.55434 0.84054 1.00000
  F3 F 0.71822 0.87541 0.64148 1.00000
  F4 F 0.67285 0.71380 0.15946 1.00000
  F5 F 0.42326 0.76606 0.64148 1.00000
  F6 F 0.28178 0.12459 0.35852 1.00000
  F7 F 0.98662 0.44566 0.15946 1.00000
  F8 F 0.32715 0.28620 0.84054 1.00000
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