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Ta4Cd3

Alexandria ALEX

Alex-ID: agm005487496 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta4Cd3
Alex-ID
agm005487496
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.70
ų
Cell a
11.9012
Å
Cell b
11.9012
Å
Cell c
11.9012
Å
α angle
163.33
°
β angle
163.33
°
γ angle
23.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Cd3
Ta
4.00 · 57.1%
Cd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3262
eV/atom
Formation energy
0.3262
eV/atom
Corrected total energy
-47.8977
eV
Raw total energy
-47.8977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
6.7299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

Cd Ta

Computed at

2023-03-19 09:11:31.404537

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: agm005487496).

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 agm005487496
data_agm005487496
_cell_length_a     11.90116
_cell_length_b     11.90116
_cell_length_c     11.90116
_cell_angle_alpha  163.32871
_cell_angle_beta   163.32871
_cell_angle_gamma  23.66147
_cell_volume       138.69793
_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 0.86760 0.86760 0.00000 1.00000
  Ta2 Ta 0.57640 0.57640 0.00000 1.00000
  Ta3 Ta 0.42360 0.42360 0.00000 1.00000
  Ta4 Ta 0.13240 0.13240 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.71257 0.71257 0.00000 1.00000
  Cd3 Cd 0.28743 0.28743 0.00000 1.00000
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