Navigation

HEAS Data Platform · Materials Science Database

Na2PmNi3F12

Alexandria ALEX

Alex-ID: agm004497151 · Space group: R-3m (#166)

Basic Information

Formula
Na2PmNi3F12
Alex-ID
agm004497151
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
247.04
ų
Cell a
6.7443
Å
Cell b
6.7443
Å
Cell c
6.7443
Å
α angle
66.44
°
β angle
66.44
°
γ angle
66.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PmNi3F12
Na
2.00 · 11.1%
Pm
1.00 · 5.6%
Ni
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-2.7005
eV/atom
Corrected total energy
-90.3960
eV
Raw total energy
-83.9040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8641
Total magnetisation
4.9980
μB

Additional Information

Prototype ID

AB2C3D12_116_spg166

Decomposition

Na3NiF6 Na2NiF6 PmF3 NiF2

Computed at

2022-06-20 00:51:18.694165

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: agm004497151).

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 agm004497151
data_agm004497151
_cell_length_a     6.74428
_cell_length_b     6.74428
_cell_length_c     6.74428
_cell_angle_alpha  66.44317
_cell_angle_beta   66.44317
_cell_angle_gamma  66.44317
_cell_volume       247.03504
_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
  Na1 Na 0.63375 0.63375 0.63375 1.00000
  Na2 Na 0.36625 0.36625 0.36625 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  F1 F 0.25948 0.25948 0.88865 1.00000
  F2 F 0.85766 0.85766 0.41539 1.00000
  F3 F 0.41539 0.85766 0.85766 1.00000
  F4 F 0.88865 0.25948 0.25948 1.00000
  F5 F 0.85766 0.41539 0.85766 1.00000
  F6 F 0.25948 0.88865 0.25948 1.00000
  F7 F 0.74052 0.74052 0.11135 1.00000
  F8 F 0.14234 0.14234 0.58461 1.00000
  F9 F 0.58461 0.14234 0.14234 1.00000
  F10 F 0.11135 0.74052 0.74052 1.00000
  F11 F 0.14234 0.58461 0.14234 1.00000
  F12 F 0.74052 0.11135 0.74052 1.00000
Get direct link