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Ta2Cd3

Alexandria ALEX

Alex-ID: agm005408283 · Space group: R-3m (#166)

Basic Information

Formula
Ta2Cd3
Alex-ID
agm005408283
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
98.67
ų
Cell a
13.0295
Å
Cell b
13.0295
Å
Cell c
13.0295
Å
α angle
13.09
°
β angle
13.09
°
γ angle
13.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Cd3
Ta
2.00 · 40.0%
Cd
3.00 · 60.0%

Energy & Stability

Energy above hull
0.3206
eV/atom
Formation energy
0.3206
eV/atom
Corrected total energy
-24.8730
eV
Raw total energy
-24.8730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.3593
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

Cd Ta

Computed at

2023-03-19 09:14:41.791537

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: agm005408283).

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 agm005408283
data_agm005408283
_cell_length_a     13.02948
_cell_length_b     13.02948
_cell_length_c     13.02948
_cell_angle_alpha  13.08902
_cell_angle_beta   13.08902
_cell_angle_gamma  13.08902
_cell_volume       98.67271
_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
  Ta1 Ta 0.60046 0.60046 0.60046 1.00000
  Ta2 Ta 0.39954 0.39954 0.39954 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.79889 0.79889 0.79889 1.00000
  Cd3 Cd 0.20111 0.20111 0.20111 1.00000
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