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TaCdCl

Alexandria ALEX

Alex-ID: agm002054792 · Space group: Cm (#8)

Basic Information

Formula
TaCdCl
Alex-ID
agm002054792
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
144.72
ų
Cell a
3.0472
Å
Cell b
5.9738
Å
Cell c
8.6925
Å
α angle
102.87
°
β angle
99.62
°
γ angle
104.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCdCl
Cl
2.00 · 33.3%
Cd
2.00 · 33.3%
Ta
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4030
eV/atom
Formation energy
-0.3956
eV/atom
Corrected total energy
-30.4337
eV
Raw total energy
-30.4337
eV

Electronic Structure

Indirect band gap
0.0446
eV
Direct band gap
0.2374
eV
DOS at Fermi level
2.2919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4681_spg8

Decomposition

Ta2Cl5 Ta Cd

Computed at

2021-10-23 06:15:11

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: agm002054792).

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 agm002054792
data_agm002054792
_cell_length_a     3.04725
_cell_length_b     5.97376
_cell_length_c     8.69254
_cell_angle_alpha  102.86523
_cell_angle_beta   99.62305
_cell_angle_gamma  104.97398
_cell_volume       144.72093
_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
  Cl1 Cl 0.93802 0.52347 0.09711 1.00000
  Cl2 Cl 0.99187 0.92799 0.82873 1.00000
  Cd1 Cd 0.84814 0.08686 0.36545 1.00000
  Cd2 Cd 0.63424 0.39077 0.64541 1.00000
  Ta1 Ta 0.32948 0.83633 0.58515 1.00000
  Ta2 Ta 0.55590 0.53651 0.32919 1.00000
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