Navigation

HEAS Data Platform · Materials Science Database

CdRu3

Alexandria ALEX

Alex-ID: agm005494095 · Space group: Pmmn (#59)

Basic Information

Formula
CdRu3
Alex-ID
agm005494095
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
123.42
ų
Cell a
4.4660
Å
Cell b
5.0076
Å
Cell c
5.5187
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdRu3
Cd
2.00 · 25.0%
Ru
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3906
eV/atom
Formation energy
0.3906
eV/atom
Corrected total energy
-54.3773
eV
Raw total energy
-54.3773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.0844
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

Ru Cd

Computed at

2023-03-19 03:38:13.186240

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: agm005494095).

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 agm005494095
data_agm005494095
_cell_length_a     4.46595
_cell_length_b     5.00758
_cell_length_c     5.51867
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.41746
_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
  Cd1 Cd 0.00000 0.36567 0.00000 1.00000
  Cd2 Cd 0.50000 0.63433 0.50000 1.00000
  Ru1 Ru 0.50000 0.67866 0.00000 1.00000
  Ru2 Ru 0.00000 0.86688 0.26303 1.00000
  Ru3 Ru 0.50000 0.13312 0.23697 1.00000
  Ru4 Ru 0.00000 0.32134 0.50000 1.00000
  Ru5 Ru 0.00000 0.86688 0.73697 1.00000
  Ru6 Ru 0.50000 0.13312 0.76303 1.00000
Get direct link