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As2Ru

Alexandria ALEX

Alex-ID: agm005443400 · Space group: Cm (#8)

Basic Information

Formula
As2Ru
Alex-ID
agm005443400
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
107.46
ų
Cell a
4.7113
Å
Cell b
4.7113
Å
Cell c
7.9099
Å
α angle
88.69
°
β angle
88.69
°
γ angle
37.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2Ru
As
4.00 · 66.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3029
eV/atom
Formation energy
-0.0971
eV/atom
Corrected total energy
-37.7326
eV
Raw total energy
-37.7326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1201
eV
DOS at Fermi level
1.6661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2534_spg8

Decomposition

As2Ru

Computed at

2023-03-18 05:29:33.916727

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: agm005443400).

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 agm005443400
data_agm005443400
_cell_length_a     4.71127
_cell_length_b     4.71127
_cell_length_c     7.90990
_cell_angle_alpha  88.69372
_cell_angle_beta   88.69372
_cell_angle_gamma  37.75135
_cell_volume       107.45828
_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 0.11181 0.11181 0.93939 1.00000
  As2 As 0.57083 0.57083 0.39266 1.00000
  As3 As 0.30128 0.30128 0.66987 1.00000
  As4 As 0.33162 0.33162 0.22219 1.00000
  Ru1 Ru 0.01369 0.01369 0.64084 1.00000
  Ru2 Ru 0.83744 0.83744 0.96837 1.00000
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