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La5In2Ru

Alexandria ALEX

Alex-ID: agm003473005 · Space group: Cmcm (#63)

Basic Information

Formula
La5In2Ru
Alex-ID
agm003473005
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
631.23
ų
Cell a
5.9061
Å
Cell b
8.9830
Å
Cell c
12.5980
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5In2Ru
La
10.00 · 62.5%
In
4.00 · 25.0%
Ru
2.00 · 12.5%

Energy & Stability

Energy above hull
0.3241
eV/atom
Formation energy
-0.0784
eV/atom
Corrected total energy
-80.1590
eV
Raw total energy
-80.1590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
19.2728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_655_spg63

Decomposition

LaIn La4InRu

Computed at

2022-02-22 21:17:00.448888

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: agm003473005).

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 agm003473005
data_agm003473005
_cell_length_a     5.90610
_cell_length_b     8.98302
_cell_length_c     12.59795
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.19213
_cell_volume       631.23159
_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 0.93740 0.87480 0.89889 1.00000
  La2 La 0.93740 0.87480 0.60111 1.00000
  La3 La 0.28829 0.57657 0.42082 1.00000
  La4 La 0.28829 0.57657 0.07918 1.00000
  La5 La 0.68768 0.37536 0.25000 1.00000
  La6 La 0.31232 0.62464 0.75000 1.00000
  La7 La 0.71171 0.42343 0.57918 1.00000
  La8 La 0.71171 0.42343 0.92082 1.00000
  La9 La 0.06260 0.12520 0.10111 1.00000
  La10 La 0.06260 0.12520 0.39889 1.00000
  In1 In 0.86646 0.73292 0.36482 1.00000
  In2 In 0.86646 0.73292 0.13518 1.00000
  In3 In 0.13354 0.26708 0.63518 1.00000
  In4 In 0.13354 0.26708 0.86482 1.00000
  Ru1 Ru 0.82690 0.65380 0.75000 1.00000
  Ru2 Ru 0.17310 0.34620 0.25000 1.00000
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