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Li3Pm

Alexandria ALEX

Alex-ID: agm005489404 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Li3Pm
Alex-ID
agm005489404
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
197.22
ų
Cell a
6.6715
Å
Cell b
6.6715
Å
Cell c
5.1166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Pm
Li
6.00 · 75.0%
Pm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2036
eV/atom
Formation energy
0.2036
eV/atom
Corrected total energy
-19.3552
eV
Raw total energy
-19.3552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
8.5312
Total magnetisation
1.1133
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Pm Li

Computed at

2023-03-19 00:48:05.726113

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: agm005489404).

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 agm005489404
data_agm005489404
_cell_length_a     6.67149
_cell_length_b     6.67149
_cell_length_c     5.11663
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       197.22399
_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 0.85147 0.14853 0.75000 1.00000
  Li2 Li 0.29706 0.14853 0.75000 1.00000
  Li3 Li 0.85147 0.70294 0.75000 1.00000
  Li4 Li 0.14853 0.85147 0.25000 1.00000
  Li5 Li 0.70294 0.85147 0.25000 1.00000
  Li6 Li 0.14853 0.29706 0.25000 1.00000
  Pm1 Pm 0.66667 0.33333 0.25000 1.00000
  Pm2 Pm 0.33333 0.66667 0.75000 1.00000
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