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Li7Pm3Si4

Alexandria ALEX

Alex-ID: agm005696604 · Space group: C2/m (#12)

Basic Information

Formula
Li7Pm3Si4
Alex-ID
agm005696604
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.23
ų
Cell a
4.5041
Å
Cell b
8.4750
Å
Cell c
8.5455
Å
α angle
58.20
°
β angle
74.72
°
γ angle
74.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Pm3Si4
Li
7.00 · 50.0%
Pm
3.00 · 21.4%
Si
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.4090
eV/atom
Corrected total energy
-55.0660
eV
Raw total energy
-55.0660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1725
eV
DOS at Fermi level
3.2782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_55_spg12

Decomposition

Li4Pm3Si4 LiPmSi Li17Si4

Computed at

2023-06-29 16:40:40.409411

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: agm005696604).

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 agm005696604
data_agm005696604
_cell_length_a     4.50412
_cell_length_b     8.47496
_cell_length_c     8.54552
_cell_angle_alpha  58.20488
_cell_angle_beta   74.71996
_cell_angle_gamma  74.58961
_cell_volume       264.22817
_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 0.33192 0.82542 0.51075 1.00000
  Li2 Li 0.51590 0.17180 0.79640 1.00000
  Li3 Li 0.85564 0.33464 0.95407 1.00000
  Li4 Li 0.66808 0.17458 0.48925 1.00000
  Li5 Li 0.14436 0.66536 0.04593 1.00000
  Li6 Li 0.00000 0.00000 0.00000 1.00000
  Li7 Li 0.48410 0.82820 0.20360 1.00000
  Pm1 Pm 0.26853 0.23784 0.22510 1.00000
  Pm2 Pm 0.73147 0.76216 0.77490 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.63785 0.50829 0.21601 1.00000
  Si2 Si 0.36215 0.49171 0.78399 1.00000
  Si3 Si 0.86618 0.94486 0.32277 1.00000
  Si4 Si 0.13382 0.05514 0.67723 1.00000
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