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La3(PrSi2)2

Alexandria ALEX

Alex-ID: agm005679986 · Space group: P2_1/c (#14)

Basic Information

Formula
La3(PrSi2)2
Alex-ID
agm005679986
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
495.56
ų
Cell a
7.9982
Å
Cell b
7.9634
Å
Cell c
8.0241
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(PrSi2)2
La
6.00 · 33.3%
Pr
4.00 · 22.2%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.6581
eV/atom
Corrected total energy
-103.9305
eV
Raw total energy
-103.9305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.7367
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

A2B3C4_1306_spg14

Decomposition

La5Si3 PrSi LaSi

Computed at

2023-06-28 08:27:53.749926

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: agm005679986).

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 agm005679986
data_agm005679986
_cell_length_a     7.99824
_cell_length_b     7.96342
_cell_length_c     8.02412
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.15713
_cell_volume       495.56104
_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 0.50000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.75614 0.23758 0.81692 1.00000
  La4 La 0.74386 0.76242 0.31692 1.00000
  La5 La 0.24386 0.76242 0.18308 1.00000
  La6 La 0.25614 0.23758 0.68308 1.00000
  Pr1 Pr 0.60678 0.21113 0.31070 1.00000
  Pr2 Pr 0.89322 0.78887 0.81070 1.00000
  Pr3 Pr 0.39322 0.78887 0.68930 1.00000
  Pr4 Pr 0.10678 0.21113 0.18930 1.00000
  Si1 Si 0.89663 0.08684 0.52136 1.00000
  Si2 Si 0.60337 0.91316 0.02136 1.00000
  Si3 Si 0.10337 0.91316 0.47864 1.00000
  Si4 Si 0.39663 0.08684 0.97864 1.00000
  Si5 Si 0.88778 0.49338 0.11310 1.00000
  Si6 Si 0.61222 0.50662 0.61310 1.00000
  Si7 Si 0.11222 0.50662 0.88690 1.00000
  Si8 Si 0.38778 0.49338 0.38690 1.00000
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