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PmNi2F8

Alexandria ALEX

Alex-ID: agm005996950 · Space group: C2/m (#12)

Basic Information

Formula
PmNi2F8
Alex-ID
agm005996950
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.22
ų
Cell a
4.0984
Å
Cell b
6.0180
Å
Cell c
7.6786
Å
α angle
129.69
°
β angle
89.98
°
γ angle
98.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNi2F8
Pm
1.00 · 9.1%
Ni
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1161
eV/atom
Formation energy
-2.7119
eV/atom
Corrected total energy
-57.5131
eV
Raw total energy
-53.1851
eV

Electronic Structure

Indirect band gap
0.0296
eV
Direct band gap
0.0296
eV
DOS at Fermi level
2.7407
Total magnetisation
5.0062
μB

Additional Information

Prototype ID

AB2C8_1504_spg12

Decomposition

NiF3 NiF2 PmF3

Computed at

2023-09-26 23:29:39

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: agm005996950).

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 agm005996950
data_agm005996950
_cell_length_a     4.09838
_cell_length_b     6.01801
_cell_length_c     7.67864
_cell_angle_alpha  129.68870
_cell_angle_beta   89.98367
_cell_angle_gamma  98.19105
_cell_volume       143.22490
_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
  Pm1 Pm 0.00000 0.00000 0.99999 1.00000
  Ni1 Ni 0.28862 0.25228 0.62623 1.00000
  Ni2 Ni 0.71138 0.74772 0.37375 1.00000
  F1 F 0.23062 0.79844 0.39917 1.00000
  F2 F 0.76938 0.20156 0.60082 1.00000
  F3 F 0.77048 0.76741 0.13607 1.00000
  F4 F 0.22984 0.23233 0.36871 1.00000
  F5 F 0.37005 0.68756 0.84386 1.00000
  F6 F 0.22953 0.23259 0.86392 1.00000
  F7 F 0.77016 0.76767 0.63127 1.00000
  F8 F 0.62995 0.31244 0.15612 1.00000
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