Navigation

HEAS Data Platform · Materials Science Database

TaCd5

Alexandria ALEX

Alex-ID: agm005444726 · Space group: Cm (#8)

Basic Information

Formula
TaCd5
Alex-ID
agm005444726
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
125.29
ų
Cell a
5.9813
Å
Cell b
5.9813
Å
Cell c
7.5745
Å
α angle
74.96
°
β angle
74.96
°
γ angle
28.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCd5
Ta
1.00 · 16.7%
Cd
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2170
eV/atom
Formation energy
0.2170
eV/atom
Corrected total energy
-15.1686
eV
Raw total energy
-15.1686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
3.5739
Total magnetisation
0.0047
μB

Additional Information

Prototype ID

AB5_240_spg8

Decomposition

Cd Ta

Computed at

2023-03-19 08:12:09.464455

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: agm005444726).

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 agm005444726
data_agm005444726
_cell_length_a     5.98127
_cell_length_b     5.98127
_cell_length_c     7.57447
_cell_angle_alpha  74.95634
_cell_angle_beta   74.95634
_cell_angle_gamma  28.67968
_cell_volume       125.29360
_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 0.27439 0.27439 0.95181 1.00000
  Cd1 Cd 0.99835 0.99835 0.99155 1.00000
  Cd2 Cd 0.61081 0.61081 0.27543 1.00000
  Cd3 Cd 0.33340 0.33340 0.32349 1.00000
  Cd4 Cd 0.94296 0.94296 0.61453 1.00000
  Cd5 Cd 0.67342 0.67342 0.67652 1.00000
Get direct link