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La3ZnRu2

Alexandria ALEX

Alex-ID: agm005674515 · Space group: Immm (#71)

Basic Information

Formula
La3ZnRu2
Alex-ID
agm005674515
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
143.75
ų
Cell a
4.6508
Å
Cell b
4.1739
Å
Cell c
8.0385
Å
α angle
105.09
°
β angle
106.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3ZnRu2
La
3.00 · 50.0%
Zn
1.00 · 16.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.2341
eV/atom
Corrected total energy
-36.0169
eV
Raw total energy
-36.0169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1433_spg44

Decomposition

La2Ru La2Zn2Ru La2ZnRu2

Computed at

2023-08-25 12:12:53.720252

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: agm005674515).

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 agm005674515
data_agm005674515
_cell_length_a     4.65082
_cell_length_b     4.17388
_cell_length_c     8.03851
_cell_angle_alpha  105.08558
_cell_angle_beta   106.81379
_cell_angle_gamma  90.00000
_cell_volume       143.74578
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.81412 0.31426 0.62822 1.00000
  La3 La 0.18588 0.68574 0.37178 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.36526 0.86540 0.73048 1.00000
  Ru2 Ru 0.63474 0.13460 0.26952 1.00000
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