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LaPmSi

Alexandria ALEX

Alex-ID: agm005672618 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
LaPmSi
Alex-ID
agm005672618
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
250.77
ų
Cell a
4.3880
Å
Cell b
8.1234
Å
Cell c
8.1234
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPmSi
La
3.00 · 33.3%
Pm
3.00 · 33.3%
Si
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.5230
eV/atom
Corrected total energy
-50.0099
eV
Raw total energy
-50.0099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.6825
Total magnetisation
1.1184
μB

Additional Information

Prototype ID

ABC_7463_spg189

Decomposition

LaPm Pm3Si2 La5Si3

Computed at

2023-06-18 10:56:10.147231

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: agm005672618).

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 agm005672618
data_agm005672618
_cell_length_a     4.38804
_cell_length_b     8.12342
_cell_length_c     8.12343
_cell_angle_alpha  119.99997
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.77252
_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 0.50000 0.41146 0.41145 1.00000
  La2 La 0.50000 0.00000 0.58855 1.00000
  La3 La 0.50000 0.58852 0.00000 1.00000
  Pm1 Pm 0.00000 0.73756 0.73757 1.00000
  Pm2 Pm 0.00000 0.99999 0.26243 1.00000
  Pm3 Pm 0.00000 0.26244 1.00000 1.00000
  Si1 Si 0.00000 0.33333 0.66666 1.00000
  Si2 Si 0.00000 0.66667 0.33333 1.00000
  Si3 Si 0.50000 0.00001 0.00000 1.00000
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