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Li(Pm2Co)4

Alexandria ALEX

Alex-ID: agm097744587 · Space group: Cm (#8)

Basic Information

Formula
Li(Pm2Co)4
Alex-ID
agm097744587
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
327.32
ų
Cell a
3.7134
Å
Cell b
11.7994
Å
Cell c
9.7455
Å
α angle
51.50
°
β angle
89.96
°
γ angle
80.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Pm2Co)4
Li
1.00 · 7.7%
Pm
8.00 · 61.5%
Co
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1104
eV/atom
Formation energy
0.0241
eV/atom
Corrected total energy
-68.1011
eV
Raw total energy
-68.1011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1853_spg8

Decomposition

Pm5Co2 Li PmCo

Computed at

2025-06-16 15:33:00

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: agm097744587).

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 agm097744587
data_agm097744587
_cell_length_a     3.71341
_cell_length_b     11.79937
_cell_length_c     9.74547
_cell_angle_alpha  51.49790
_cell_angle_beta   89.96175
_cell_angle_gamma  80.90381
_cell_volume       327.31610
_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 0.17064 0.11703 0.84461 1.00000
  Pm1 Pm 0.12390 0.21409 0.27390 1.00000
  Pm2 Pm 0.35645 0.74731 0.18984 1.00000
  Pm3 Pm 0.37191 0.71962 0.58031 1.00000
  Pm4 Pm 0.25780 0.94616 0.71538 1.00000
  Pm5 Pm 0.72321 0.01495 0.17540 1.00000
  Pm6 Pm 0.54941 0.36195 0.49459 1.00000
  Pm7 Pm 0.04152 0.38313 0.82906 1.00000
  Pm8 Pm 0.93047 0.60075 0.01101 1.00000
  Co1 Co 0.75850 0.94213 0.93525 1.00000
  Co2 Co 0.51129 0.44046 0.99068 1.00000
  Co3 Co 0.95120 0.55761 0.47279 1.00000
  Co4 Co 0.75369 0.95481 0.48718 1.00000
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