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La2GeRu2

Alexandria ALEX

Alex-ID: agm002339741 · Space group: C2/c (#15)

Basic Information

Formula
La2GeRu2
Alex-ID
agm002339741
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
221.19
ų
Cell a
5.7912
Å
Cell b
5.7915
Å
Cell c
8.0217
Å
α angle
75.44
°
β angle
75.44
°
γ angle
59.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2GeRu2
Ru
4.00 · 40.0%
Ge
2.00 · 20.0%
La
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.4830
eV/atom
Corrected total energy
-70.8781
eV
Raw total energy
-70.8781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1363
eV
DOS at Fermi level
5.5584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

LaGeRu La5Ru3 LaRu2

Computed at

2019-02-12 18:43:31

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: agm002339741).

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 agm002339741
data_agm002339741
_cell_length_a     5.79116
_cell_length_b     5.79149
_cell_length_c     8.02168
_cell_angle_alpha  75.43955
_cell_angle_beta   75.44234
_cell_angle_gamma  59.18465
_cell_volume       221.19421
_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
  Ru1 Ru 0.78631 0.48315 0.97891 1.00000
  Ru2 Ru 0.51689 0.21371 0.52111 1.00000
  Ru3 Ru 0.21372 0.51687 0.02109 1.00000
  Ru4 Ru 0.48310 0.78627 0.47889 1.00000
  Ge1 Ge 0.60374 0.39628 0.75000 1.00000
  Ge2 Ge 0.39627 0.60371 0.25000 1.00000
  La1 La 0.70475 0.00571 0.14372 1.00000
  La2 La 0.99430 0.29521 0.35632 1.00000
  La3 La 0.29522 0.99430 0.85628 1.00000
  La4 La 0.00569 0.70478 0.64368 1.00000
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