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Cs2CuRu

Alexandria ALEX

Alex-ID: agm005490289 · Space group: I4_1/amd (#141)

Basic Information

Formula
Cs2CuRu
Alex-ID
agm005490289
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
363.20
ų
Cell a
9.0102
Å
Cell b
9.0102
Å
Cell c
9.0102
Å
α angle
94.10
°
β angle
94.10
°
γ angle
148.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CuRu
Cs
4.00 · 50.0%
Cu
2.00 · 25.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9925
eV/atom
Formation energy
0.9925
eV/atom
Corrected total energy
-22.3576
eV
Raw total energy
-22.3576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
9.6121
Total magnetisation
1.7204
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Cs Cu Ru

Computed at

2023-03-18 20:45:28.261031

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: agm005490289).

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 agm005490289
data_agm005490289
_cell_length_a     9.01016
_cell_length_b     9.01016
_cell_length_c     9.01016
_cell_angle_alpha  94.09968
_cell_angle_beta   94.09968
_cell_angle_gamma  148.98318
_cell_volume       363.19615
_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
  Cs1 Cs 0.12500 0.37500 0.25000 1.00000
  Cs2 Cs 0.12500 0.87500 0.75000 1.00000
  Cs3 Cs 0.12500 0.87500 0.25000 1.00000
  Cs4 Cs 0.62500 0.87500 0.75000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
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