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Cd5Tc3

Alexandria ALEX

Alex-ID: agm005519829 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Cd5Tc3
Alex-ID
agm005519829
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
302.53
ų
Cell a
8.2675
Å
Cell b
8.2674
Å
Cell c
5.1109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Tc3
Tc
6.00 · 37.5%
Cd
10.00 · 62.5%

Energy & Stability

Energy above hull
0.6159
eV/atom
Formation energy
0.6159
eV/atom
Corrected total energy
-61.5765
eV
Raw total energy
-61.5765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.6355
Total magnetisation
0.0048
μB

Additional Information

Prototype ID

A3B5_92_spg193

Decomposition

Tc Cd

Computed at

2023-08-09 14:26:10

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: agm005519829).

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 agm005519829
data_agm005519829
_cell_length_a     8.26748
_cell_length_b     8.26745
_cell_length_c     5.11093
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00270
_cell_volume       302.52643
_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
  Tc1 Tc 1.00000 0.42424 0.75000 1.00000
  Tc2 Tc 0.00001 0.57577 0.25000 1.00000
  Tc3 Tc 0.42425 0.99999 0.75000 1.00000
  Tc4 Tc 0.42424 0.42424 0.25000 1.00000
  Tc5 Tc 0.57578 0.00000 0.25000 1.00000
  Tc6 Tc 0.57576 0.57576 0.75000 1.00000
  Cd1 Cd 0.00000 0.22733 0.25000 1.00000
  Cd2 Cd 1.00000 0.77268 0.75000 1.00000
  Cd3 Cd 0.22733 0.00000 0.25000 1.00000
  Cd4 Cd 0.22731 0.22731 0.75000 1.00000
  Cd5 Cd 0.33334 0.66666 0.99999 1.00000
  Cd6 Cd 0.33334 0.66666 0.50001 1.00000
  Cd7 Cd 0.66667 0.33334 0.99999 1.00000
  Cd8 Cd 0.66667 0.33334 0.50001 1.00000
  Cd9 Cd 0.77269 0.00000 0.75000 1.00000
  Cd10 Cd 0.77269 0.77269 0.25000 1.00000
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