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PaClF4

Alexandria ALEX

Alex-ID: agm005773897 · Space group: C2/m (#12)

Basic Information

Formula
PaClF4
Alex-ID
agm005773897
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.20
ų
Cell a
3.9810
Å
Cell b
6.1540
Å
Cell c
6.0451
Å
α angle
54.54
°
β angle
70.78
°
γ angle
71.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaClF4
Pa
1.00 · 16.7%
Cl
1.00 · 16.7%
F
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0870
eV/atom
Formation energy
-3.6993
eV/atom
Corrected total energy
-38.6303
eV
Raw total energy
-38.6303
eV

Electronic Structure

Indirect band gap
2.1420
eV
Direct band gap
2.1436
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0772
μB

Additional Information

Prototype ID

ABC4_2933_spg12

Decomposition

PaF5 PaCl4F

Computed at

2023-07-28 06:50:29.381046

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: agm005773897).

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 agm005773897
data_agm005773897
_cell_length_a     3.98103
_cell_length_b     6.15397
_cell_length_c     6.04510
_cell_angle_alpha  54.53905
_cell_angle_beta   70.77902
_cell_angle_gamma  71.13025
_cell_volume       112.20328
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.50000 0.50000 1.00000
  F1 F 0.58244 0.07098 0.76420 1.00000
  F2 F 0.41756 0.92902 0.23580 1.00000
  F3 F 0.80516 0.27070 0.11898 1.00000
  F4 F 0.19484 0.72930 0.88102 1.00000
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