Navigation

HEAS Data Platform · Materials Science Database

La6AsRu3

Alexandria ALEX

Alex-ID: agm011728656 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
La6AsRu3
Alex-ID
agm011728656
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
542.75
ų
Cell a
8.1939
Å
Cell b
8.1068
Å
Cell c
8.9388
Å
α angle
92.52
°
β angle
90.52
°
γ angle
113.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6AsRu3
La
12.00 · 60.0%
As
2.00 · 10.0%
Ru
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-0.4283
eV/atom
Corrected total energy
-132.6489
eV
Raw total energy
-132.6489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0418
eV
DOS at Fermi level
15.2643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_2509_spg1

Decomposition

La5Ru3 LaAs

Computed at

2024-04-15 11:23:43

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: agm011728656).

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 agm011728656
data_agm011728656
_cell_length_a     8.19389
_cell_length_b     8.10681
_cell_length_c     8.93881
_cell_angle_alpha  92.52101
_cell_angle_beta   90.51576
_cell_angle_gamma  113.74528
_cell_volume       542.74809
_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 0.93007 0.20946 0.43426 1.00000
  La2 La 0.11402 0.62803 0.66433 1.00000
  La3 La 0.88957 0.29676 0.93577 1.00000
  La4 La 0.62652 0.45338 0.65122 1.00000
  La5 La 0.12520 0.62726 0.22327 1.00000
  La6 La 0.46054 0.64999 0.96307 1.00000
  La7 La 0.88630 0.91220 0.71827 1.00000
  La8 La 0.30416 0.08112 0.43872 1.00000
  La9 La 0.92018 0.92327 0.12959 1.00000
  La10 La 0.35047 0.12527 0.90679 1.00000
  La11 La 0.62569 0.42311 0.22566 1.00000
  La12 La 0.54687 0.76478 0.39434 1.00000
  As1 As 0.58846 0.04206 0.16134 1.00000
  As2 As 0.60645 0.06840 0.66401 1.00000
  Ru1 Ru 0.44266 0.72384 0.68960 1.00000
  Ru2 Ru 0.20816 0.29761 0.76851 1.00000
  Ru3 Ru 0.91804 0.79669 0.41596 1.00000
  Ru4 Ru 0.24093 0.38209 0.15582 1.00000
  Ru5 Ru 0.29716 0.41100 0.46450 1.00000
  Ru6 Ru 0.83092 0.59078 0.94138 1.00000
Get direct link