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La3PrRu

Alexandria ALEX

Alex-ID: agm005777424 · Space group: C2/m (#12)

Basic Information

Formula
La3PrRu
Alex-ID
agm005777424
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.62
ų
Cell a
7.5898
Å
Cell b
7.5898
Å
Cell c
7.6530
Å
α angle
108.66
°
β angle
110.86
°
γ angle
108.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3PrRu
La
6.00 · 60.0%
Pr
2.00 · 20.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.1968
eV/atom
Corrected total energy
-59.6519
eV
Raw total energy
-59.6519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
11.5685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5112_spg46

Decomposition

La4Ru La7Ru3 Pr

Computed at

2023-07-05 15:41:11.892580

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: agm005777424).

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 agm005777424
data_agm005777424
_cell_length_a     7.58980
_cell_length_b     7.58980
_cell_length_c     7.65298
_cell_angle_alpha  108.65725
_cell_angle_beta   110.85620
_cell_angle_gamma  108.56877
_cell_volume       340.61579
_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 0.83541 0.04257 0.29002 1.00000
  La2 La 0.24745 0.45461 0.29002 1.00000
  La3 La 0.75255 0.54539 0.70998 1.00000
  La4 La 0.71059 0.45753 0.16811 1.00000
  La5 La 0.16459 0.95743 0.70998 1.00000
  La6 La 0.28941 0.54247 0.83189 1.00000
  Pr1 Pr 0.70627 0.04753 0.75379 1.00000
  Pr2 Pr 0.29373 0.95247 0.24621 1.00000
  Ru1 Ru 0.61909 0.74205 0.36114 1.00000
  Ru2 Ru 0.38091 0.25795 0.63886 1.00000
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