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As3Ru

Alexandria ALEX

Alex-ID: agm005488647 · Space group: Cmcm (#63)

Basic Information

Formula
As3Ru
Alex-ID
agm005488647
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
169.83
ų
Cell a
7.5066
Å
Cell b
7.5066
Å
Cell c
3.5827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As3Ru
As
6.00 · 75.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6526
eV/atom
Formation energy
0.3525
eV/atom
Corrected total energy
-43.6286
eV
Raw total energy
-43.6286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0705
eV
DOS at Fermi level
4.6170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_252_spg63

Decomposition

As2Ru As

Computed at

2023-03-18 08:24:32.756253

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: agm005488647).

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 agm005488647
data_agm005488647
_cell_length_a     7.50660
_cell_length_b     7.50660
_cell_length_c     3.58267
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.73042
_cell_volume       169.82643
_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 0.91498 0.08502 0.25000 1.00000
  As2 As 0.08502 0.91498 0.75000 1.00000
  As3 As 0.92906 0.59281 0.25000 1.00000
  As4 As 0.07094 0.40719 0.75000 1.00000
  As5 As 0.40719 0.07094 0.25000 1.00000
  As6 As 0.59281 0.92906 0.75000 1.00000
  Ru1 Ru 0.44179 0.55821 0.75000 1.00000
  Ru2 Ru 0.55821 0.44179 0.25000 1.00000
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