Navigation

HEAS Data Platform · Materials Science Database

Ta5Cd

Alexandria ALEX

Alex-ID: agm005444710 · Space group: Cm (#8)

Basic Information

Formula
Ta5Cd
Alex-ID
agm005444710
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
112.85
ų
Cell a
5.8855
Å
Cell b
5.8855
Å
Cell c
7.3202
Å
α angle
77.94
°
β angle
77.94
°
γ angle
27.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5Cd
Ta
5.00 · 83.3%
Cd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2607
eV/atom
Formation energy
0.2607
eV/atom
Corrected total energy
-58.6226
eV
Raw total energy
-58.6226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

Cd Ta

Computed at

2023-03-22 17:45:17.913208

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: agm005444710).

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 agm005444710
data_agm005444710
_cell_length_a     5.88555
_cell_length_b     5.88555
_cell_length_c     7.32016
_cell_angle_alpha  77.94021
_cell_angle_beta   77.94021
_cell_angle_gamma  27.10965
_cell_volume       112.84946
_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 0.60547 0.60547 0.29976 1.00000
  Ta2 Ta 0.34107 0.34107 0.31577 1.00000
  Ta3 Ta 0.93580 0.93580 0.62115 1.00000
  Ta4 Ta 0.67695 0.67695 0.64983 1.00000
  Ta5 Ta 0.26802 0.26802 0.95950 1.00000
  Cd1 Cd 0.00602 0.00602 0.98732 1.00000
Get direct link