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Li4PmSi2

Alexandria ALEX

Alex-ID: agm005833713 · Space group: Cmmm (#65)

Basic Information

Formula
Li4PmSi2
Alex-ID
agm005833713
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
135.72
ų
Cell a
3.9334
Å
Cell b
4.2331
Å
Cell c
8.3924
Å
α angle
90.00
°
β angle
103.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4PmSi2
Li
4.00 · 57.1%
Pm
1.00 · 14.3%
Si
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-0.3237
eV/atom
Corrected total energy
-25.5178
eV
Raw total energy
-25.5178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_87_spg65

Decomposition

Li4Pm3Si4 Li2Pm2Si3 Li17Si4

Computed at

2023-10-13 18:05:38

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: agm005833713).

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 agm005833713
data_agm005833713
_cell_length_a     3.93337
_cell_length_b     4.23307
_cell_length_c     8.39235
_cell_angle_alpha  90.00000
_cell_angle_beta   103.77134
_cell_angle_gamma  90.00000
_cell_volume       135.71769
_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 0.17945 0.50000 0.35511 1.00000
  Li2 Li 0.32676 0.00000 0.65683 1.00000
  Li3 Li 0.82055 0.50000 0.64489 1.00000
  Li4 Li 0.67324 0.00000 0.34317 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.42755 0.50000 0.85634 1.00000
  Si2 Si 0.57245 0.50000 0.14366 1.00000
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