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PaNi4F12

Alexandria ALEX

Alex-ID: agm006010735 · Space group: Im-3 (#204)

Basic Information

Formula
PaNi4F12
Alex-ID
agm006010735
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
232.80
ų
Cell a
6.7123
Å
Cell b
6.7123
Å
Cell c
6.7123
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaNi4F12
Pa
1.00 · 5.9%
Ni
4.00 · 23.5%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
-2.6504
eV/atom
Corrected total energy
-94.7374
eV
Raw total energy
-86.0814
eV

Electronic Structure

Indirect band gap
0.4045
eV
Direct band gap
0.4045
eV
DOS at Fermi level
1.4337
Total magnetisation
9.0013
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

PaF5 NiF2 Ni

Computed at

2023-08-07 16:05:48.204846

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: agm006010735).

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 agm006010735
data_agm006010735
_cell_length_a     6.71229
_cell_length_b     6.71229
_cell_length_c     6.71229
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47123
_cell_volume       232.80387
_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
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ni4 Ni 0.00000 0.00000 0.50000 1.00000
  F1 F 0.82147 0.26653 0.08801 1.00000
  F2 F 0.26653 0.44506 0.17853 1.00000
  F3 F 0.91199 0.17853 0.73347 1.00000
  F4 F 0.26653 0.08801 0.82147 1.00000
  F5 F 0.08801 0.82147 0.26653 1.00000
  F6 F 0.73347 0.55494 0.82147 1.00000
  F7 F 0.44506 0.17853 0.26653 1.00000
  F8 F 0.55494 0.82147 0.73347 1.00000
  F9 F 0.73347 0.91199 0.17853 1.00000
  F10 F 0.82147 0.73347 0.55494 1.00000
  F11 F 0.17853 0.26653 0.44506 1.00000
  F12 F 0.17853 0.73347 0.91199 1.00000
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