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Li8PmSi4

Alexandria ALEX

Alex-ID: agm003671807 · Space group: I4/mmm (#139)

Basic Information

Formula
Li8PmSi4
Alex-ID
agm003671807
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.39
ų
Cell a
5.2241
Å
Cell b
6.8347
Å
Cell c
6.8347
Å
α angle
81.60
°
β angle
67.53
°
γ angle
67.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8PmSi4
Li
8.00 · 61.5%
Pm
1.00 · 7.7%
Si
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1343
eV/atom
Formation energy
-0.2183
eV/atom
Corrected total energy
-44.5914
eV
Raw total energy
-44.5914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0251
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Li2Pm2Si3 Li13Si4 Li5Si2

Computed at

2022-04-28 01:17:25.509014

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: agm003671807).

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 agm003671807
data_agm003671807
_cell_length_a     5.22411
_cell_length_b     6.83466
_cell_length_c     6.83466
_cell_angle_alpha  81.60135
_cell_angle_beta   67.53137
_cell_angle_gamma  67.53137
_cell_volume       208.38836
_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 0.34761 0.65239 1.00000
  Li2 Li 0.00000 0.65239 0.34761 1.00000
  Li3 Li 0.34761 0.65239 0.65239 1.00000
  Li4 Li 0.65239 0.34761 0.34761 1.00000
  Li5 Li 0.50000 0.77994 0.22006 1.00000
  Li6 Li 0.50000 0.22006 0.77994 1.00000
  Li7 Li 0.27994 0.22006 0.22006 1.00000
  Li8 Li 0.72006 0.77994 0.77994 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.00000 1.00000
  Si4 Si 0.50000 0.50000 0.00000 1.00000
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