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CsCu2TcCl8

Alexandria ALEX

Alex-ID: agm013262248 · Space group: P-1 (#2)

Basic Information

Formula
CsCu2TcCl8
Alex-ID
agm013262248
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
358.83
ų
Cell a
6.2866
Å
Cell b
7.1029
Å
Cell c
8.2365
Å
α angle
100.74
°
β angle
96.61
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCu2TcCl8
Cs
1.00 · 8.3%
Cu
2.00 · 16.7%
Tc
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-1.2403
eV/atom
Corrected total energy
-44.4563
eV
Raw total energy
-44.4563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
6.8876
Total magnetisation
3.7151
μB

Additional Information

Prototype ID

ABC2D8_310_spg2

Decomposition

TcCl4 Cu3Cl4 Cs2TcCl6 CuCl2

Computed at

2024-12-05 02:18:25

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: agm013262248).

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 agm013262248
data_agm013262248
_cell_length_a     6.28663
_cell_length_b     7.10293
_cell_length_c     8.23646
_cell_angle_alpha  100.73529
_cell_angle_beta   96.61032
_cell_angle_gamma  90.20024
_cell_volume       358.83048
_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
  Cs1 Cs 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50663 0.98222 0.31481 1.00000
  Cu2 Cu 0.49337 0.01778 0.68519 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.11682 0.00637 0.73400 1.00000
  Cl2 Cl 0.68176 0.16556 0.92464 1.00000
  Cl3 Cl 0.82805 0.70323 0.89328 1.00000
  Cl4 Cl 0.88318 0.99363 0.26600 1.00000
  Cl5 Cl 0.31824 0.83444 0.07536 1.00000
  Cl6 Cl 0.17195 0.29677 0.10672 1.00000
  Cl7 Cl 0.49745 0.75614 0.48569 1.00000
  Cl8 Cl 0.50255 0.24386 0.51431 1.00000
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