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La3AsRu2

Alexandria ALEX

Alex-ID: agm011728958 · Space group: P-1 (#2)

Basic Information

Formula
La3AsRu2
Alex-ID
agm011728958
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
301.72
ų
Cell a
5.9652
Å
Cell b
6.3846
Å
Cell c
8.9088
Å
α angle
100.55
°
β angle
106.12
°
γ angle
105.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3AsRu2
La
6.00 · 50.0%
As
2.00 · 16.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1037
eV/atom
Formation energy
-0.5657
eV/atom
Corrected total energy
-82.7551
eV
Raw total energy
-82.7551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0951
eV
DOS at Fermi level
8.1726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5049_spg2

Decomposition

La5Ru3 LaAs LaRu2

Computed at

2024-04-14 23:54:25

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: agm011728958).

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 agm011728958
data_agm011728958
_cell_length_a     5.96522
_cell_length_b     6.38463
_cell_length_c     8.90884
_cell_angle_alpha  100.55337
_cell_angle_beta   106.12031
_cell_angle_gamma  105.50297
_cell_volume       301.71639
_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 0.38528 0.64059 0.64593 1.00000
  La2 La 0.33922 0.71998 0.05384 1.00000
  La3 La 0.61472 0.35941 0.35407 1.00000
  La4 La 0.99738 0.92777 0.28220 1.00000
  La5 La 0.00262 0.07223 0.71780 1.00000
  La6 La 0.66078 0.28002 0.94616 1.00000
  As1 As 0.88557 0.54487 0.73077 1.00000
  As2 As 0.11443 0.45513 0.26923 1.00000
  Ru1 Ru 0.48763 0.82137 0.39988 1.00000
  Ru2 Ru 0.81477 0.80345 0.96153 1.00000
  Ru3 Ru 0.18523 0.19655 0.03847 1.00000
  Ru4 Ru 0.51237 0.17863 0.60012 1.00000
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