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La(AsRu)2

Alexandria ALEX

Alex-ID: agm011728652 · Space group: P1 (#1)

Basic Information

Formula
La(AsRu)2
Alex-ID
agm011728652
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
301.32
ų
Cell a
6.3385
Å
Cell b
6.1231
Å
Cell c
9.4394
Å
α angle
97.43
°
β angle
97.33
°
γ angle
121.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(AsRu)2
La
3.00 · 20.0%
As
6.00 · 40.0%
Ru
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1862
eV/atom
Formation energy
-0.5974
eV/atom
Corrected total energy
-107.2951
eV
Raw total energy
-107.2951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5403_spg1

Decomposition

La(AsRu)2

Computed at

2024-04-14 19:58:29

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: agm011728652).

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 agm011728652
data_agm011728652
_cell_length_a     6.33850
_cell_length_b     6.12313
_cell_length_c     9.43941
_cell_angle_alpha  97.43315
_cell_angle_beta   97.33112
_cell_angle_gamma  121.51565
_cell_volume       301.32192
_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 0.15558 0.29970 0.73271 1.00000
  La2 La 0.37091 0.53224 0.34855 1.00000
  La3 La 0.27294 0.91277 0.02815 1.00000
  As1 As 0.96722 0.24495 0.02767 1.00000
  As2 As 0.54180 0.54274 0.04522 1.00000
  As3 As 0.47468 0.89690 0.71216 1.00000
  As4 As 0.80598 0.66030 0.73056 1.00000
  As5 As 0.76828 0.23518 0.38695 1.00000
  As6 As 0.12294 0.95349 0.38398 1.00000
  Ru1 Ru 0.86890 0.50548 0.20213 1.00000
  Ru2 Ru 0.04660 0.67128 0.54893 1.00000
  Ru3 Ru 0.69031 0.33485 0.88287 1.00000
  Ru4 Ru 0.83391 0.97736 0.20779 1.00000
  Ru5 Ru 0.53381 0.20984 0.56522 1.00000
  Ru6 Ru 0.77214 0.91393 0.53373 1.00000
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