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La5(In2Ru)2

Alexandria ALEX

Alex-ID: agm011925199 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
La5(In2Ru)2
Alex-ID
agm011925199
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
607.91
ų
Cell a
3.8828
Å
Cell b
8.4207
Å
Cell c
18.5931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(In2Ru)2
La
10.00 · 45.5%
In
8.00 · 36.4%
Ru
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.4539
eV/atom
Corrected total energy
-118.5208
eV
Raw total energy
-118.5208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1_spg55

Decomposition

La11In9Ru4 La3InRu La3In3Ru2

Computed at

2024-12-20 11:03:24

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: agm011925199).

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 agm011925199
data_agm011925199
_cell_length_a     3.88279
_cell_length_b     8.42067
_cell_length_c     18.59307
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       607.91372
_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 0.00000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.24150 0.77825 1.00000
  La4 La 0.00000 0.75850 0.22175 1.00000
  La5 La 0.00000 0.74150 0.72175 1.00000
  La6 La 0.00000 0.25850 0.27825 1.00000
  La7 La 0.00000 0.38316 0.59401 1.00000
  La8 La 0.00000 0.61684 0.40599 1.00000
  La9 La 0.00000 0.88316 0.90599 1.00000
  La10 La 0.00000 0.11684 0.09401 1.00000
  In1 In 0.50000 0.29545 0.43219 1.00000
  In2 In 0.50000 0.70455 0.56781 1.00000
  In3 In 0.50000 0.79545 0.06781 1.00000
  In4 In 0.50000 0.20455 0.93219 1.00000
  In5 In 0.50000 0.45415 0.15005 1.00000
  In6 In 0.50000 0.54585 0.84995 1.00000
  In7 In 0.50000 0.95415 0.34995 1.00000
  In8 In 0.50000 0.04585 0.65005 1.00000
  Ru1 Ru 0.50000 0.49977 0.69359 1.00000
  Ru2 Ru 0.50000 0.50023 0.30641 1.00000
  Ru3 Ru 0.50000 0.99977 0.80641 1.00000
  Ru4 Ru 0.50000 0.00023 0.19359 1.00000
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