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Cd2Tc

Alexandria ALEX

Alex-ID: agm005462116 · Space group: I4_1/amd (#141)

Basic Information

Formula
Cd2Tc
Alex-ID
agm005462116
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
113.90
ų
Cell a
14.1216
Å
Cell b
14.1216
Å
Cell c
14.1216
Å
α angle
168.40
°
β angle
168.40
°
γ angle
16.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Tc
Cd
4.00 · 66.7%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4295
eV/atom
Formation energy
0.4295
eV/atom
Corrected total energy
-21.8492
eV
Raw total energy
-21.8492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
5.1330
Total magnetisation
1.2659
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

Tc Cd

Computed at

2023-03-22 22:46:12.241987

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: agm005462116).

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 agm005462116
data_agm005462116
_cell_length_a     14.12157
_cell_length_b     14.12157
_cell_length_c     14.12157
_cell_angle_alpha  168.39795
_cell_angle_beta   168.39795
_cell_angle_gamma  16.43606
_cell_volume       113.89533
_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 0.32684 0.82684 0.50000 1.00000
  Cd2 Cd 0.17316 0.67316 0.50000 1.00000
  Cd3 Cd 0.57684 0.57684 0.00000 1.00000
  Cd4 Cd 0.42316 0.42316 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
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