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La4Ag5Ru2

Alexandria ALEX

Alex-ID: agm005657585 · Space group: P2/m (#10)

Basic Information

Formula
La4Ag5Ru2
Alex-ID
agm005657585
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
273.85
ų
Cell a
4.0553
Å
Cell b
7.5622
Å
Cell c
8.9799
Å
α angle
96.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ag5Ru2
La
4.00 · 36.4%
Ag
5.00 · 45.5%
Ru
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.2294
eV/atom
Corrected total energy
-55.0407
eV
Raw total energy
-55.0407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_108_spg10

Decomposition

La5AgRu2 LaAg2 LaRu2

Computed at

2023-06-22 12:06:27.310282

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: agm005657585).

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 agm005657585
data_agm005657585
_cell_length_a     4.05527
_cell_length_b     7.56223
_cell_length_c     8.97988
_cell_angle_alpha  96.04640
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.85303
_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 0.22820 0.41237 1.00000
  La2 La 0.50000 0.79978 0.16133 1.00000
  La3 La 0.50000 0.77180 0.58763 1.00000
  La4 La 0.50000 0.20022 0.83867 1.00000
  Ag1 Ag 0.00000 0.45189 0.66455 1.00000
  Ag2 Ag 0.00000 0.83337 0.87827 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.00000 0.16663 0.12173 1.00000
  Ag5 Ag 0.00000 0.54811 0.33545 1.00000
  Ru1 Ru 0.00000 0.94949 0.35643 1.00000
  Ru2 Ru 0.00000 0.05051 0.64357 1.00000
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