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Li(Pm3Fe)2

Alexandria ALEX

Alex-ID: agm005703669 · Space group: Immm (#71)

Basic Information

Formula
Li(Pm3Fe)2
Alex-ID
agm005703669
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
494.48
ų
Cell a
8.6302
Å
Cell b
8.6302
Å
Cell c
8.6302
Å
α angle
107.74
°
β angle
110.44
°
γ angle
110.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Pm3Fe)2
Li
2.00 · 11.1%
Pm
12.00 · 66.7%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
0.0546
eV/atom
Corrected total energy
-93.7032
eV
Raw total energy
-93.7032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.2642
Total magnetisation
3.3575
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Li Pm Fe

Computed at

2023-07-08 14:17:40.830350

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: agm005703669).

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 agm005703669
data_agm005703669
_cell_length_a     8.63024
_cell_length_b     8.63024
_cell_length_c     8.63024
_cell_angle_alpha  107.74342
_cell_angle_beta   110.43528
_cell_angle_gamma  110.24872
_cell_volume       494.48249
_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 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.52433 0.70978 0.81456 1.00000
  Pm2 Pm 0.47567 0.29022 0.18544 1.00000
  Pm3 Pm 0.10478 0.29022 0.81456 1.00000
  Pm4 Pm 0.89522 0.70978 0.18544 1.00000
  Pm5 Pm 0.78966 0.78153 0.57120 1.00000
  Pm6 Pm 0.21034 0.21847 0.42880 1.00000
  Pm7 Pm 0.21034 0.78153 0.99187 1.00000
  Pm8 Pm 0.78966 0.21847 0.00813 1.00000
  Pm9 Pm 0.69870 0.38927 0.69057 1.00000
  Pm10 Pm 0.30130 0.61073 0.30943 1.00000
  Pm11 Pm 0.30130 0.99187 0.69057 1.00000
  Pm12 Pm 0.69870 0.00813 0.30943 1.00000
  Fe1 Fe 0.50000 0.39319 0.89319 1.00000
  Fe2 Fe 0.50000 0.60681 0.10681 1.00000
  Fe3 Fe 0.61404 1.00000 0.61404 1.00000
  Fe4 Fe 0.38596 0.00000 0.38596 1.00000
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