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La3Pr3Si4

Alexandria ALEX

Alex-ID: agm005684595 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
La3Pr3Si4
Alex-ID
agm005684595
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
272.45
ų
Cell a
4.3761
Å
Cell b
7.8908
Å
Cell c
7.8908
Å
α angle
90.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr3Si4
La
3.00 · 30.0%
Pr
3.00 · 30.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.6185
eV/atom
Corrected total energy
-57.0107
eV
Raw total energy
-57.0107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
10.5871
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

La2PrSi2 Pr3Si2

Computed at

2023-06-29 09:04:18.176499

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: agm005684595).

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 agm005684595
data_agm005684595
_cell_length_a     4.37610
_cell_length_b     7.89078
_cell_length_c     7.89078
_cell_angle_alpha  90.81674
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.44755
_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 0.49254 0.99448 1.00000
  La2 La 0.00000 0.00552 0.50746 1.00000
  La3 La 0.50000 0.17325 0.82675 1.00000
  Pr1 Pr 0.50000 0.82176 0.17824 1.00000
  Pr2 Pr 0.50000 0.32627 0.32102 1.00000
  Pr3 Pr 0.50000 0.67898 0.67373 1.00000
  Si1 Si 0.00000 0.61377 0.38623 1.00000
  Si2 Si 0.00000 0.39624 0.60376 1.00000
  Si3 Si 0.00000 0.88606 0.89438 1.00000
  Si4 Si 0.00000 0.10562 0.11394 1.00000
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