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La2Si5Ni2Ru

Alexandria ALEX

Alex-ID: agm044366288 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
La2Si5Ni2Ru
Alex-ID
agm044366288
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
335.59
ų
Cell a
8.1542
Å
Cell b
8.1542
Å
Cell c
8.1542
Å
α angle
137.77
°
β angle
105.57
°
γ angle
89.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Si5Ni2Ru
La
4.00 · 20.0%
Si
10.00 · 50.0%
Ni
4.00 · 20.0%
Ru
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7938
eV/atom
Corrected total energy
-131.5029
eV
Raw total energy
-131.5029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
7.1942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

La2Si5Ni2Ru

Computed at

2024-10-26 04:22:12.282799

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: agm044366288).

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 agm044366288
data_agm044366288
_cell_length_a     8.15424
_cell_length_b     8.15424
_cell_length_c     8.15424
_cell_angle_alpha  137.77201
_cell_angle_beta   105.57077
_cell_angle_gamma  89.48979
_cell_volume       335.58884
_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 0.39518 0.12971 0.26546 1.00000
  La2 La 0.86425 0.62971 0.23454 1.00000
  La3 La 0.60482 0.87029 0.73454 1.00000
  La4 La 0.13575 0.37029 0.76546 1.00000
  Si1 Si 0.74250 0.39229 0.35022 1.00000
  Si2 Si 0.04207 0.89229 0.14978 1.00000
  Si3 Si 0.25750 0.60771 0.64978 1.00000
  Si4 Si 0.95793 0.10771 0.85022 1.00000
  Si5 Si 0.50000 0.25000 0.75000 1.00000
  Si6 Si 0.50000 0.75000 0.25000 1.00000
  Si7 Si 0.23339 0.98339 0.75000 1.00000
  Si8 Si 0.76661 0.01661 0.25000 1.00000
  Si9 Si 0.76661 0.51661 0.75000 1.00000
  Si10 Si 0.23339 0.48339 0.25000 1.00000
  Ni1 Ni 0.47323 0.36422 0.10901 1.00000
  Ni2 Ni 0.25522 0.86422 0.39099 1.00000
  Ni3 Ni 0.52677 0.63578 0.89099 1.00000
  Ni4 Ni 0.74478 0.13578 0.60901 1.00000
  Ru1 Ru 0.00000 0.75000 0.75000 1.00000
  Ru2 Ru 0.00000 0.25000 0.25000 1.00000
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