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AcClF3

Alexandria ALEX

Alex-ID: agm005809366 · Space group: P2_1/c (#14)

Basic Information

Formula
AcClF3
Alex-ID
agm005809366
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
373.63
ų
Cell a
7.1482
Å
Cell b
7.7624
Å
Cell c
6.7374
Å
α angle
90.00
°
β angle
88.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcClF3
Ac
4.00 · 20.0%
Cl
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3416
eV/atom
Formation energy
-3.3819
eV/atom
Corrected total energy
-106.1331
eV
Raw total energy
-106.1331
eV

Electronic Structure

Indirect band gap
0.8538
eV
Direct band gap
0.9184
eV
DOS at Fermi level
-0.2031
Total magnetisation
3.8479
μB

Additional Information

Prototype ID

ABC3_7669_spg14

Decomposition

AcClF2 Cl5F AcF3

Computed at

2023-07-03 20:59:06.843297

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: agm005809366).

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 agm005809366
data_agm005809366
_cell_length_a     7.14822
_cell_length_b     7.76238
_cell_length_c     6.73744
_cell_angle_alpha  90.00257
_cell_angle_beta   88.07497
_cell_angle_gamma  90.00101
_cell_volume       373.63068
_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 0.86276 0.62107 0.26759 1.00000
  Ac2 Ac 0.63722 0.12106 0.23243 1.00000
  Ac3 Ac 0.13724 0.37893 0.73241 1.00000
  Ac4 Ac 0.36278 0.87894 0.76757 1.00000
  Cl1 Cl 0.29891 0.52486 0.16099 1.00000
  Cl2 Cl 0.20108 0.02493 0.33904 1.00000
  Cl3 Cl 0.70109 0.47514 0.83901 1.00000
  Cl4 Cl 0.79892 0.97507 0.66096 1.00000
  F1 F 0.06590 0.65521 0.54696 1.00000
  F2 F 0.43411 0.15521 0.95305 1.00000
  F3 F 0.93410 0.34479 0.45304 1.00000
  F4 F 0.56589 0.84479 0.04695 1.00000
  F5 F 0.09451 0.07101 0.80774 1.00000
  F6 F 0.40549 0.57101 0.69223 1.00000
  F7 F 0.90549 0.92899 0.19226 1.00000
  F8 F 0.59451 0.42899 0.30777 1.00000
  F9 F 0.58767 0.83495 0.45146 1.00000
  F10 F 0.91226 0.33494 0.04851 1.00000
  F11 F 0.41233 0.16505 0.54854 1.00000
  F12 F 0.08774 0.66506 0.95149 1.00000
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