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La8Ag2Ru

Alexandria ALEX

Alex-ID: agm003527481 · Space group: C2/m (#12)

Basic Information

Formula
La8Ag2Ru
Alex-ID
agm003527481
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.82
ų
Cell a
5.4836
Å
Cell b
7.1165
Å
Cell c
9.5757
Å
α angle
107.56
°
β angle
106.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Ag2Ru
La
8.00 · 72.7%
Ag
2.00 · 18.2%
Ru
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.1320
eV/atom
Corrected total energy
-55.8499
eV
Raw total energy
-55.8499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
12.6206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

La5Ag2Ru La

Computed at

2022-03-17 10:29:33.168174

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: agm003527481).

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 agm003527481
data_agm003527481
_cell_length_a     5.48358
_cell_length_b     7.11652
_cell_length_c     9.57569
_cell_angle_alpha  107.56342
_cell_angle_beta   106.63825
_cell_angle_gamma  90.00000
_cell_volume       339.81562
_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 0.41189 0.56471 0.82379 1.00000
  La2 La 0.65676 0.98248 0.31351 1.00000
  La3 La 0.79461 0.68705 0.58922 1.00000
  La4 La 0.98071 0.20171 0.96142 1.00000
  La5 La 0.20539 0.31295 0.41078 1.00000
  La6 La 0.34324 0.01752 0.68649 1.00000
  La7 La 0.58811 0.43529 0.17621 1.00000
  La8 La 0.01929 0.79829 0.03858 1.00000
  Ag1 Ag 0.82539 0.28247 0.65078 1.00000
  Ag2 Ag 0.17461 0.71753 0.34922 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
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