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Pa6FeCl15

Alexandria ALEX

Alex-ID: agm005580982 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Pa6FeCl15
Alex-ID
agm005580982
Elements
3
Sites
22
Space group
Im-3m (#229)
Crystal system
cubic
Volume
670.79
ų
Cell a
9.5515
Å
Cell b
9.5515
Å
Cell c
9.5515
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6FeCl15
Pa
6.00 · 27.3%
Fe
1.00 · 4.5%
Cl
15.00 · 68.2%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-2.0033
eV/atom
Corrected total energy
-128.3352
eV
Raw total energy
-128.3352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.3863
Total magnetisation
5.3395
μB

Additional Information

Prototype ID

AB6C15_1_spg229

Decomposition

Pa2Fe Pa PaCl4

Computed at

2023-06-08 13:44:07.893224

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: agm005580982).

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 agm005580982
data_agm005580982
_cell_length_a     9.55146
_cell_length_b     9.55146
_cell_length_c     9.55147
_cell_angle_alpha  109.47123
_cell_angle_beta   109.47121
_cell_angle_gamma  109.47122
_cell_volume       670.79196
_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 0.76007 1.00000 0.76007 1.00000
  Pa2 Pa 0.76007 0.76007 1.00000 1.00000
  Pa3 Pa 1.00000 0.23993 0.23993 1.00000
  Pa4 Pa 0.23993 0.00000 0.23993 1.00000
  Pa5 Pa 0.23993 0.23993 0.00000 1.00000
  Pa6 Pa 0.00000 0.76007 0.76007 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.75221 0.00000 0.24779 1.00000
  Cl2 Cl 0.75221 0.24779 1.00000 1.00000
  Cl3 Cl 0.50442 0.75221 0.75221 1.00000
  Cl4 Cl 0.24779 0.49558 0.24779 1.00000
  Cl5 Cl 0.24779 0.24779 0.49558 1.00000
  Cl6 Cl 0.49558 0.24779 0.24779 1.00000
  Cl7 Cl 0.75221 0.50442 0.75221 1.00000
  Cl8 Cl 0.24779 0.75221 0.00000 1.00000
  Cl9 Cl 0.00000 0.75221 0.24779 1.00000
  Cl10 Cl 0.24779 1.00000 0.75221 1.00000
  Cl11 Cl 0.75221 0.75221 0.50442 1.00000
  Cl12 Cl 1.00000 0.24779 0.75221 1.00000
  Cl13 Cl 0.50000 0.00000 0.50000 1.00000
  Cl14 Cl 0.50000 0.50000 0.00000 1.00000
  Cl15 Cl 0.00000 0.50000 0.50000 1.00000
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