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AsRuS

Alexandria ALEX

Alex-ID: agm005653600 · Space group: Fdd2 (#43)

Basic Information

Formula
AsRuS
Alex-ID
agm005653600
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
203.60
ų
Cell a
6.0438
Å
Cell b
6.0438
Å
Cell c
6.8825
Å
α angle
106.36
°
β angle
106.36
°
γ angle
111.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsRuS
As
4.00 · 33.3%
Ru
4.00 · 33.3%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1938
eV/atom
Formation energy
-0.5325
eV/atom
Corrected total energy
-78.6007
eV
Raw total energy
-75.9468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
7.1468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9129_spg43

Decomposition

AsRuS

Computed at

2023-06-18 11:45:12.901311

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: agm005653600).

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 agm005653600
data_agm005653600
_cell_length_a     6.04382
_cell_length_b     6.04382
_cell_length_c     6.88248
_cell_angle_alpha  106.35719
_cell_angle_beta   106.35718
_cell_angle_gamma  111.01382
_cell_volume       203.60488
_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 0.12323 0.44225 0.63818 1.00000
  As2 As 0.19225 0.37323 0.13818 1.00000
  As3 As 0.23506 0.05407 0.86182 1.00000
  As4 As 0.80407 0.48506 0.36182 1.00000
  Ru1 Ru 0.95009 0.96006 0.48413 1.00000
  Ru2 Ru 0.21596 0.72593 0.01587 1.00000
  Ru3 Ru 0.47593 0.46596 0.51587 1.00000
  Ru4 Ru 0.71006 0.20009 0.98413 1.00000
  S1 S 0.67309 0.87785 0.12655 1.00000
  S2 S 0.29653 0.00130 0.37345 1.00000
  S3 S 0.62785 0.92309 0.62655 1.00000
  S4 S 0.75130 0.54653 0.87345 1.00000
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