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Li2PmF9

Alexandria ALEX

Alex-ID: agm101439581 · Space group: P1 (#1)

Basic Information

Formula
Li2PmF9
Alex-ID
agm101439581
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
164.36
ų
Cell a
3.5387
Å
Cell b
7.4347
Å
Cell c
7.1948
Å
α angle
116.95
°
β angle
89.60
°
γ angle
78.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PmF9
Li
2.00 · 16.7%
Pm
1.00 · 8.3%
F
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-2.5994
eV/atom
Corrected total energy
-52.5558
eV
Raw total energy
-52.5558
eV

Electronic Structure

Indirect band gap
0.8651
eV
Direct band gap
1.0474
eV
DOS at Fermi level
-0.0676
Total magnetisation
2.0549
μB

Additional Information

Prototype ID

AB2C9_892_spg1

Decomposition

LiF3 PmF3

Computed at

2025-05-19 23:45:04

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: agm101439581).

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 agm101439581
data_agm101439581
_cell_length_a     3.53868
_cell_length_b     7.43466
_cell_length_c     7.19478
_cell_angle_alpha  116.94963
_cell_angle_beta   89.60356
_cell_angle_gamma  78.55932
_cell_volume       164.36003
_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
  Li1 Li 0.84711 0.43099 0.70761 1.00000
  Li2 Li 0.40023 0.42175 0.20917 1.00000
  Pm1 Pm 0.12261 0.92694 0.08221 1.00000
  F1 F 0.37291 0.36718 0.77120 1.00000
  F2 F 0.27406 0.58642 0.06722 1.00000
  F3 F 0.87386 0.48013 0.33329 1.00000
  F4 F 0.70950 0.72548 0.85491 1.00000
  F5 F 0.62405 0.91839 0.28511 1.00000
  F6 F 0.27802 0.85186 0.67169 1.00000
  F7 F 0.53857 0.13157 0.05768 1.00000
  F8 F 0.98557 0.90704 0.55044 1.00000
  F9 F 0.97351 0.25224 0.40946 1.00000
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