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La2Ge5Ru2Rh

Alexandria ALEX

Alex-ID: agm045647922 · Space group: C2/c (#15)

Basic Information

Formula
La2Ge5Ru2Rh
Alex-ID
agm045647922
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
381.21
ų
Cell a
8.5320
Å
Cell b
8.5320
Å
Cell c
6.0241
Å
α angle
70.48
°
β angle
109.52
°
γ angle
85.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ge5Ru2Rh
La
4.00 · 20.0%
Ge
10.00 · 50.0%
Ru
4.00 · 20.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.7189
eV/atom
Corrected total energy
-132.0670
eV
Raw total energy
-132.0670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0798
eV
DOS at Fermi level
9.1294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

La2Ge5RuRh2 LaGe3Ru La(GeRu)2

Computed at

2025-01-18 03:33:38

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: agm045647922).

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 agm045647922
data_agm045647922
_cell_length_a     8.53196
_cell_length_b     8.53196
_cell_length_c     6.02406
_cell_angle_alpha  70.47523
_cell_angle_beta   109.52477
_cell_angle_gamma  85.92744
_cell_volume       381.20530
_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 0.86674 0.40224 0.23594 1.00000
  La2 La 0.40224 0.86674 0.26406 1.00000
  La3 La 0.13326 0.59776 0.76406 1.00000
  La4 La 0.59776 0.13326 0.73594 1.00000
  Ge1 Ge 0.06961 0.73472 0.17273 1.00000
  Ge2 Ge 0.73472 0.06961 0.32727 1.00000
  Ge3 Ge 0.93039 0.26528 0.82727 1.00000
  Ge4 Ge 0.26528 0.93039 0.67273 1.00000
  Ge5 Ge 0.50990 0.50990 0.25000 1.00000
  Ge6 Ge 0.49010 0.49010 0.75000 1.00000
  Ge7 Ge 0.20929 0.20929 0.25000 1.00000
  Ge8 Ge 0.79071 0.79071 0.75000 1.00000
  Ge9 Ge 0.77208 0.77208 0.25000 1.00000
  Ge10 Ge 0.22792 0.22792 0.75000 1.00000
  Ru1 Ru 0.25917 0.45484 0.37026 1.00000
  Ru2 Ru 0.45484 0.25917 0.12974 1.00000
  Ru3 Ru 0.74083 0.54516 0.62974 1.00000
  Ru4 Ru 0.54516 0.74083 0.87026 1.00000
  Rh1 Rh 0.00241 0.00241 0.25000 1.00000
  Rh2 Rh 0.99759 0.99759 0.75000 1.00000
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