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LiPmF4

Alexandria ALEX

Alex-ID: agm003734412 · Space group: I4_1/a (#88)

Basic Information

Formula
LiPmF4
Alex-ID
agm003734412
Elements
3
Sites
12
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
159.07
ų
Cell a
5.3151
Å
Cell b
5.3310
Å
Cell c
6.7558
Å
α angle
113.16
°
β angle
113.09
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPmF4
Li
2.00 · 16.7%
Pm
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-4.0480
eV/atom
Corrected total energy
-73.2688
eV
Raw total energy
-73.2688
eV

Electronic Structure

Indirect band gap
7.7359
eV
Direct band gap
7.7601
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_728_spg88

Decomposition

LiPmF4

Computed at

2022-04-18 15:45:09.506513

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: agm003734412).

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 agm003734412
data_agm003734412
_cell_length_a     5.31515
_cell_length_b     5.33104
_cell_length_c     6.75576
_cell_angle_alpha  113.16376
_cell_angle_beta   113.09024
_cell_angle_gamma  90.17399
_cell_volume       159.07011
_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 0.12582 0.87582 0.75165 1.00000
  Li2 Li 0.87418 0.12418 0.24835 1.00000
  Pm1 Pm 0.37520 0.62520 0.25039 1.00000
  Pm2 Pm 0.62480 0.37480 0.74961 1.00000
  F1 F 0.04473 0.23470 0.91109 1.00000
  F2 F 0.76561 0.63531 0.58948 1.00000
  F3 F 0.36636 0.67639 0.91109 1.00000
  F4 F 0.32387 0.95417 0.58948 1.00000
  F5 F 0.67613 0.04583 0.41052 1.00000
  F6 F 0.63364 0.32361 0.08891 1.00000
  F7 F 0.23439 0.36469 0.41052 1.00000
  F8 F 0.95527 0.76530 0.08891 1.00000
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