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AcCl2F3

Alexandria ALEX

Alex-ID: agm005695890 · Space group: C2/c (#15)

Basic Information

Formula
AcCl2F3
Alex-ID
agm005695890
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
264.55
ų
Cell a
7.0080
Å
Cell b
4.6101
Å
Cell c
8.9625
Å
α angle
83.60
°
β angle
113.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCl2F3
Ac
2.00 · 16.7%
Cl
4.00 · 33.3%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1889
eV/atom
Formation energy
-2.9682
eV/atom
Corrected total energy
-57.3740
eV
Raw total energy
-57.3740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0299
eV
DOS at Fermi level
8.1846
Total magnetisation
0.2209
μB

Additional Information

Prototype ID

AB2C3_2391_spg15

Decomposition

AcClF2 Cl5F AcF3

Computed at

2023-08-17 21:50:35.189385

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: agm005695890).

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 agm005695890
data_agm005695890
_cell_length_a     7.00802
_cell_length_b     4.61008
_cell_length_c     8.96248
_cell_angle_alpha  83.60270
_cell_angle_beta   113.01338
_cell_angle_gamma  89.99970
_cell_volume       264.55048
_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 0.22788 0.25000 1.00000 1.00000
  Ac2 Ac 0.77212 0.75000 0.00000 1.00000
  Cl1 Cl 0.27732 0.42888 0.60505 1.00000
  Cl2 Cl 0.32773 0.92889 0.60505 1.00000
  Cl3 Cl 0.67227 0.07109 0.39495 1.00000
  Cl4 Cl 0.72268 0.57114 0.39495 1.00000
  F1 F 0.40790 0.75000 1.00000 1.00000
  F2 F 0.59210 0.25000 0.00000 1.00000
  F3 F 0.99251 0.90863 0.84535 1.00000
  F4 F 0.14716 0.59137 0.15465 1.00000
  F5 F 0.85284 0.40863 0.84535 1.00000
  F6 F 0.00749 0.09137 0.15465 1.00000
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