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As3Ru4

Alexandria ALEX

Alex-ID: agm005485295 · Space group: I4/mmm (#139)

Basic Information

Formula
As3Ru4
Alex-ID
agm005485295
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
110.50
ų
Cell a
12.8496
Å
Cell b
12.8496
Å
Cell c
12.8496
Å
α angle
166.81
°
β angle
166.81
°
γ angle
18.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As3Ru4
As
3.00 · 42.9%
Ru
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2686
eV/atom
Formation energy
0.0115
eV/atom
Corrected total energy
-50.9717
eV
Raw total energy
-50.9717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

As2Ru Ru

Computed at

2023-03-17 22:57:05.547207

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: agm005485295).

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 agm005485295
data_agm005485295
_cell_length_a     12.84965
_cell_length_b     12.84965
_cell_length_c     12.84965
_cell_angle_alpha  166.80735
_cell_angle_beta   166.80735
_cell_angle_gamma  18.69891
_cell_volume       110.50069
_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 0.00000 0.00000 0.00000 1.00000
  As2 As 0.69127 0.69127 0.00000 1.00000
  As3 As 0.30873 0.30873 0.00000 1.00000
  Ru1 Ru 0.86686 0.86686 0.00000 1.00000
  Ru2 Ru 0.13314 0.13314 0.00000 1.00000
  Ru3 Ru 0.55804 0.55804 0.00000 1.00000
  Ru4 Ru 0.44196 0.44196 0.00000 1.00000
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