Navigation

HEAS Data Platform · Materials Science Database

Li2PmCl4

Alexandria ALEX

Alex-ID: agm096609219 · Space group: P2/m (#10)

Basic Information

Formula
Li2PmCl4
Alex-ID
agm096609219
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
162.17
ų
Cell a
3.5662
Å
Cell b
6.9314
Å
Cell c
6.5953
Å
α angle
84.10
°
β angle
89.98
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PmCl4
Li
2.00 · 28.6%
Pm
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-2.1766
eV/atom
Corrected total energy
-28.8298
eV
Raw total energy
-28.8298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0487
eV
DOS at Fermi level
1.0973
Total magnetisation
0.2237
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Pm2Cl3 PmCl3 LiCl

Computed at

2025-04-10 20:56:58

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: agm096609219).

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 agm096609219
data_agm096609219
_cell_length_a     3.56623
_cell_length_b     6.93136
_cell_length_c     6.59531
_cell_angle_alpha  84.10161
_cell_angle_beta   89.98263
_cell_angle_gamma  89.98707
_cell_volume       162.16514
_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 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.50003 0.76172 0.17734 1.00000
  Cl2 Cl 0.00010 0.80790 0.69372 1.00000
  Cl3 Cl 0.99990 0.19210 0.30628 1.00000
  Cl4 Cl 0.49997 0.23828 0.82266 1.00000
Get direct link