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Cd4TcCl12

Alexandria ALEX

Alex-ID: agm099564385 · Space group: P1 (#1)

Basic Information

Formula
Cd4TcCl12
Alex-ID
agm099564385
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
701.72
ų
Cell a
7.3399
Å
Cell b
9.6352
Å
Cell c
10.0570
Å
α angle
98.02
°
β angle
90.76
°
γ angle
85.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4TcCl12
Cd
4.00 · 23.5%
Tc
1.00 · 5.9%
Cl
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-1.3131
eV/atom
Corrected total energy
-51.4291
eV
Raw total energy
-51.4291
eV

Electronic Structure

Indirect band gap
1.0313
eV
Direct band gap
1.0419
eV
DOS at Fermi level
-0.0683
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB4C12_1530_spg1

Decomposition

CdTcCl6 CdCl2

Computed at

2025-04-21 22:33:30

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: agm099564385).

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 agm099564385
data_agm099564385
_cell_length_a     7.33990
_cell_length_b     9.63522
_cell_length_c     10.05699
_cell_angle_alpha  98.01999
_cell_angle_beta   90.75757
_cell_angle_gamma  85.10759
_cell_volume       701.72272
_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
  Cd1 Cd 0.38792 0.05256 0.14195 1.00000
  Cd2 Cd 0.50367 0.43018 0.14450 1.00000
  Cd3 Cd 0.86595 0.16770 0.28035 1.00000
  Cd4 Cd 0.23788 0.44520 0.47508 1.00000
  Tc1 Tc 0.29718 0.65975 0.82555 1.00000
  Cl1 Cl 0.53569 0.63231 0.98113 1.00000
  Cl2 Cl 0.33073 0.24939 0.00213 1.00000
  Cl3 Cl 0.12172 0.69793 0.63608 1.00000
  Cl4 Cl 0.49459 0.25609 0.35549 1.00000
  Cl5 Cl 0.25935 0.89904 0.89852 1.00000
  Cl6 Cl 0.42097 0.44499 0.70174 1.00000
  Cl7 Cl 0.71062 0.95861 0.15216 1.00000
  Cl8 Cl 0.30861 0.60104 0.30464 1.00000
  Cl9 Cl 0.08043 0.58442 0.94106 1.00000
  Cl10 Cl 0.95809 0.32269 0.49718 1.00000
  Cl11 Cl 0.14652 0.98921 0.28454 1.00000
  Cl12 Cl 0.84007 0.35889 0.12791 1.00000
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