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La(Pm3Si)4

Alexandria ALEX

Alex-ID: agm003589673 · Space group: Im-3 (#204)

Basic Information

Formula
La(Pm3Si)4
Alex-ID
agm003589673
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
582.83
ų
Cell a
9.1143
Å
Cell b
9.1143
Å
Cell c
9.1143
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Pm3Si)4
La
1.00 · 5.9%
Pm
12.00 · 70.6%
Si
4.00 · 23.5%

Energy & Stability

Energy above hull
0.3494
eV/atom
Formation energy
-0.0341
eV/atom
Corrected total energy
-84.2065
eV
Raw total energy
-84.2065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.6070
Total magnetisation
0.0042
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

Pm3Si2 LaPm Pm

Computed at

2022-04-04 02:23:10.219280

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: agm003589673).

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 agm003589673
data_agm003589673
_cell_length_a     9.11427
_cell_length_b     9.11427
_cell_length_c     9.11427
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       582.83319
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.83009 0.32584 0.15593 1.00000
  Pm2 Pm 0.32584 0.49574 0.16991 1.00000
  Pm3 Pm 0.84407 0.16991 0.67416 1.00000
  Pm4 Pm 0.32584 0.15593 0.83009 1.00000
  Pm5 Pm 0.15593 0.83009 0.32584 1.00000
  Pm6 Pm 0.67416 0.50426 0.83009 1.00000
  Pm7 Pm 0.49574 0.16991 0.32584 1.00000
  Pm8 Pm 0.50426 0.83009 0.67416 1.00000
  Pm9 Pm 0.67416 0.84407 0.16991 1.00000
  Pm10 Pm 0.83009 0.67416 0.50426 1.00000
  Pm11 Pm 0.16991 0.32584 0.49575 1.00000
  Pm12 Pm 0.16991 0.67416 0.84407 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Si3 Si 0.50000 0.50000 0.50000 1.00000
  Si4 Si 0.00000 0.00000 0.50000 1.00000
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