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La3(PaRu2)2

Alexandria ALEX

Alex-ID: agm005659380 · Space group: C2/c (#15)

Basic Information

Formula
La3(PaRu2)2
Alex-ID
agm005659380
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
448.05
ų
Cell a
7.4202
Å
Cell b
7.4203
Å
Cell c
8.6687
Å
α angle
104.19
°
β angle
104.19
°
γ angle
89.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(PaRu2)2
La
6.00 · 33.3%
Pa
4.00 · 22.2%
Ru
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-0.3860
eV/atom
Corrected total energy
-148.7145
eV
Raw total energy
-148.7145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.9007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_540_spg15

Decomposition

La2PaRu2 La2PaRu3 PaRu

Computed at

2023-06-28 04:29:33.245292

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: agm005659380).

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 agm005659380
data_agm005659380
_cell_length_a     7.42023
_cell_length_b     7.42027
_cell_length_c     8.66870
_cell_angle_alpha  104.19211
_cell_angle_beta   104.19165
_cell_angle_gamma  89.25486
_cell_volume       448.04597
_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 0.97207 0.74941 0.83952 1.00000
  La2 La 0.25059 0.02793 0.66048 1.00000
  La3 La 0.02793 0.25059 0.16048 1.00000
  La4 La 0.74941 0.97207 0.33952 1.00000
  La5 La 0.25007 0.74993 0.25000 1.00000
  La6 La 0.74993 0.25007 0.75000 1.00000
  Pa1 Pa 0.70411 0.50430 0.44772 1.00000
  Pa2 Pa 0.49570 0.29587 0.05228 1.00000
  Pa3 Pa 0.29589 0.49570 0.55228 1.00000
  Pa4 Pa 0.50430 0.70413 0.94772 1.00000
  Ru1 Ru 0.00346 0.67153 0.44372 1.00000
  Ru2 Ru 0.32848 0.99654 0.05628 1.00000
  Ru3 Ru 0.99654 0.32847 0.55628 1.00000
  Ru4 Ru 0.67152 0.00346 0.94372 1.00000
  Ru5 Ru 0.76194 0.55762 0.10579 1.00000
  Ru6 Ru 0.44238 0.23807 0.39422 1.00000
  Ru7 Ru 0.23806 0.44238 0.89421 1.00000
  Ru8 Ru 0.55762 0.76193 0.60578 1.00000
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