Navigation

HEAS Data Platform · Materials Science Database

AsRu2

Alexandria ALEX

Alex-ID: agm005445346 · Space group: C2/m (#12)

Basic Information

Formula
AsRu2
Alex-ID
agm005445346
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
87.25
ų
Cell a
5.3861
Å
Cell b
5.3861
Å
Cell c
6.2194
Å
α angle
70.73
°
β angle
70.73
°
γ angle
30.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsRu2
As
2.00 · 33.3%
Ru
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2083
eV/atom
Formation energy
0.0082
eV/atom
Corrected total energy
-46.3529
eV
Raw total energy
-46.3529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
4.9304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

As2Ru Ru

Computed at

2023-03-18 06:09:12.307498

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: agm005445346).

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 agm005445346
data_agm005445346
_cell_length_a     5.38606
_cell_length_b     5.38606
_cell_length_c     6.21938
_cell_angle_alpha  70.72720
_cell_angle_beta   70.72720
_cell_angle_gamma  30.97903
_cell_volume       87.25057
_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
  As1 As 0.30428 0.30428 0.66975 1.00000
  As2 As 0.69572 0.69572 0.33025 1.00000
  Ru1 Ru 0.93938 0.93938 0.33429 1.00000
  Ru2 Ru 0.63051 0.63051 0.99139 1.00000
  Ru3 Ru 0.36949 0.36949 0.00861 1.00000
  Ru4 Ru 0.06062 0.06062 0.66571 1.00000
Get direct link