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CuAs6Ru

Alexandria ALEX

Alex-ID: agm005801151 · Space group: C2/m (#12)

Basic Information

Formula
CuAs6Ru
Alex-ID
agm005801151
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.18
ų
Cell a
7.4311
Å
Cell b
7.4311
Å
Cell c
7.4515
Å
α angle
109.06
°
β angle
109.64
°
γ angle
109.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAs6Ru
Cu
2.00 · 12.5%
As
12.00 · 75.0%
Ru
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-0.1008
eV/atom
Corrected total energy
-84.2784
eV
Raw total energy
-84.2784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0813
eV
DOS at Fermi level
5.7557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

Cu As2Ru As

Computed at

2023-07-24 18:57:09.853513

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: agm005801151).

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 agm005801151
data_agm005801151
_cell_length_a     7.43108
_cell_length_b     7.43108
_cell_length_c     7.45154
_cell_angle_alpha  109.05864
_cell_angle_beta   109.64473
_cell_angle_gamma  109.60009
_cell_volume       317.18056
_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
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  As1 As 0.14956 0.64422 0.79378 1.00000
  As2 As 0.85044 0.35578 0.20622 1.00000
  As3 As 0.85530 0.65444 0.50973 1.00000
  As4 As 0.14470 0.34556 0.49027 1.00000
  As5 As 0.79688 0.14347 0.64603 1.00000
  As6 As 0.20312 0.85653 0.35397 1.00000
  As7 As 0.50256 0.84915 0.64603 1.00000
  As8 As 0.49744 0.15085 0.35397 1.00000
  As9 As 0.65391 0.79674 0.14965 1.00000
  As10 As 0.34609 0.20326 0.85035 1.00000
  As11 As 0.64709 0.50425 0.85035 1.00000
  As12 As 0.35291 0.49575 0.14965 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
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