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Cd2RuAu

Alexandria ALEX

Alex-ID: agm002881184 · Space group: I-42d (#122)

Basic Information

Formula
Cd2RuAu
Alex-ID
agm002881184
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
160.13
ų
Cell a
7.5126
Å
Cell b
7.5126
Å
Cell c
6.0224
Å
α angle
51.41
°
β angle
51.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2RuAu
Ru
2.00 · 25.0%
Au
2.00 · 25.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6092
eV/atom
Formation energy
0.4918
eV/atom
Corrected total energy
-24.8664
eV
Raw total energy
-24.8664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
9.4892
Total magnetisation
1.9066
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cd3Au2 Cd3Au Ru

Computed at

2016-11-03 14:39:29

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: agm002881184).

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 agm002881184
data_agm002881184
_cell_length_a     7.51264
_cell_length_b     7.51264
_cell_length_c     6.02240
_cell_angle_alpha  51.41133
_cell_angle_beta   51.41133
_cell_angle_gamma  90.00000
_cell_volume       160.12802
_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
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.62175 0.12500 0.25000 1.00000
  Cd2 Cd 0.12825 0.62500 0.25000 1.00000
  Cd3 Cd 0.37500 0.37825 0.75000 1.00000
  Cd4 Cd 0.87500 0.87175 0.75000 1.00000
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