Navigation

HEAS Data Platform · Materials Science Database

Cd2TcRu2

Alexandria ALEX

Alex-ID: agm005409295 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd2TcRu2
Alex-ID
agm005409295
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
91.87
ų
Cell a
7.4342
Å
Cell b
7.4342
Å
Cell c
7.4342
Å
α angle
151.75
°
β angle
151.75
°
γ angle
40.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2TcRu2
Cd
2.00 · 40.0%
Tc
1.00 · 20.0%
Ru
2.00 · 40.0%

Energy & Stability

Energy above hull
1.0541
eV/atom
Formation energy
1.0135
eV/atom
Corrected total energy
-25.6975
eV
Raw total energy
-25.6975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
6.3125
Total magnetisation
3.2159
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

TcRu TcRu3 Cd

Computed at

2023-03-17 21:42:39.993552

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: agm005409295).

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 agm005409295
data_agm005409295
_cell_length_a     7.43419
_cell_length_b     7.43419
_cell_length_c     7.43419
_cell_angle_alpha  151.74936
_cell_angle_beta   151.74936
_cell_angle_gamma  40.37944
_cell_volume       91.86623
_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 0.25000 0.75000 0.50000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.58696 0.58696 0.00000 1.00000
  Ru2 Ru 0.41304 0.41304 0.00000 1.00000
Get direct link