Navigation

HEAS Data Platform · Materials Science Database

La2As2Ru

Alexandria ALEX

Alex-ID: agm011728792 · Space group: P-1 (#2)

Basic Information

Formula
La2As2Ru
Alex-ID
agm011728792
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
245.30
ų
Cell a
5.5033
Å
Cell b
6.1333
Å
Cell c
8.1553
Å
α angle
64.34
°
β angle
88.13
°
γ angle
81.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2As2Ru
La
4.00 · 40.0%
As
4.00 · 40.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2471
eV/atom
Formation energy
-1.0126
eV/atom
Corrected total energy
-66.9851
eV
Raw total energy
-66.9851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
2.3050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1177_spg67

Decomposition

LaAs Ru

Computed at

2024-04-14 19:33:12

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: agm011728792).

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 agm011728792
data_agm011728792
_cell_length_a     5.50327
_cell_length_b     6.13335
_cell_length_c     8.15534
_cell_angle_alpha  64.34148
_cell_angle_beta   88.12656
_cell_angle_gamma  81.56842
_cell_volume       245.29857
_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 0.67799 0.38124 0.84095 1.00000
  La2 La 0.77690 0.89030 0.34928 1.00000
  La3 La 0.32201 0.61876 0.15905 1.00000
  La4 La 0.22310 0.10970 0.65072 1.00000
  As1 As 0.22422 0.17479 0.07926 1.00000
  As2 As 0.28969 0.69229 0.52311 1.00000
  As3 As 0.71031 0.30771 0.47689 1.00000
  As4 As 0.77578 0.82521 0.92074 1.00000
  Ru1 Ru 0.07111 0.57399 0.80907 1.00000
  Ru2 Ru 0.92889 0.42601 0.19093 1.00000
Get direct link