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TaCd8

Alexandria ALEX

Alex-ID: agm005504755 · Space group: I4/mmm (#139)

Basic Information

Formula
TaCd8
Alex-ID
agm005504755
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
194.32
ų
Cell a
8.2109
Å
Cell b
8.2109
Å
Cell c
8.2109
Å
α angle
91.89
°
β angle
91.89
°
γ angle
159.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCd8
Ta
1.00 · 11.1%
Cd
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1778
eV/atom
Formation energy
0.1778
eV/atom
Corrected total energy
-17.6405
eV
Raw total energy
-17.6405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_3_spg139

Decomposition

Cd Ta

Computed at

2023-03-19 12:35:32.804239

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: agm005504755).

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 agm005504755
data_agm005504755
_cell_length_a     8.21092
_cell_length_b     8.21092
_cell_length_c     8.21092
_cell_angle_alpha  91.88764
_cell_angle_beta   91.88764
_cell_angle_gamma  159.08659
_cell_volume       194.32016
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.33388 0.00000 0.33388 1.00000
  Cd2 Cd 0.66612 0.00000 0.66612 1.00000
  Cd3 Cd 0.00000 0.66612 0.66612 1.00000
  Cd4 Cd 0.33579 0.66421 0.00000 1.00000
  Cd5 Cd 0.66421 0.66421 0.32842 1.00000
  Cd6 Cd 0.00000 0.33388 0.33388 1.00000
  Cd7 Cd 0.33579 0.33579 0.67158 1.00000
  Cd8 Cd 0.66421 0.33579 0.00000 1.00000
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