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LiPm4Si3

Alexandria ALEX

Alex-ID: agm003553285 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
LiPm4Si3
Alex-ID
agm003553285
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
195.93
ų
Cell a
4.3938
Å
Cell b
3.9927
Å
Cell c
11.1684
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm4Si3
Li
1.00 · 12.5%
Pm
4.00 · 50.0%
Si
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-0.5293
eV/atom
Corrected total energy
-41.4196
eV
Raw total energy
-41.4196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
6.3493
Total magnetisation
0.7296
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

LiPmSi Pm3Si2

Computed at

2022-03-22 17:53:09.320094

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: agm003553285).

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 agm003553285
data_agm003553285
_cell_length_a     4.39379
_cell_length_b     3.99272
_cell_length_c     11.16843
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.92980
_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 0.50000 0.50000 0.06109 1.00000
  Pm1 Pm 0.50000 0.50000 0.36769 1.00000
  Pm2 Pm 0.00000 0.50000 0.85579 1.00000
  Pm3 Pm 0.00000 0.00000 0.14655 1.00000
  Pm4 Pm 0.50000 0.00000 0.64095 1.00000
  Si1 Si 0.00000 0.50000 0.57379 1.00000
  Si2 Si 0.00000 0.00000 0.43431 1.00000
  Si3 Si 0.50000 0.00000 0.91983 1.00000
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