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La4Ru3

Alexandria ALEX

Alex-ID: agm005485315 · Space group: I4/mmm (#139)

Basic Information

Formula
La4Ru3
Alex-ID
agm005485315
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
184.91
ų
Cell a
12.5928
Å
Cell b
12.5928
Å
Cell c
12.5928
Å
α angle
162.28
°
β angle
162.28
°
γ angle
25.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ru3
La
4.00 · 57.1%
Ru
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1668
eV/atom
Formation energy
-0.0791
eV/atom
Corrected total energy
-48.0907
eV
Raw total energy
-48.0907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_23_spg139

Decomposition

La5Ru3 LaRu2

Computed at

2023-03-18 02:07:41.024052

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: agm005485315).

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 agm005485315
data_agm005485315
_cell_length_a     12.59281
_cell_length_b     12.59281
_cell_length_c     12.59281
_cell_angle_alpha  162.28132
_cell_angle_beta   162.28132
_cell_angle_gamma  25.15993
_cell_volume       184.91362
_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 0.80717 0.80717 0.00000 1.00000
  La2 La 0.56708 0.56708 0.00000 1.00000
  La3 La 0.43292 0.43292 0.00000 1.00000
  La4 La 0.19283 0.19283 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.67350 0.67350 0.00000 1.00000
  Ru3 Ru 0.32650 0.32650 0.00000 1.00000
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