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Rb2TcWCl6

Alexandria ALEX

Alex-ID: agm004484126 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb2TcWCl6
Alex-ID
agm004484126
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
267.30
ų
Cell a
7.6673
Å
Cell b
7.6673
Å
Cell c
7.0759
Å
α angle
57.19
°
β angle
57.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TcWCl6
Rb
2.00 · 20.0%
Tc
1.00 · 10.0%
W
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.5384
eV/atom
Formation energy
-1.0596
eV/atom
Corrected total energy
-43.3737
eV
Raw total energy
-43.3737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3272
Total magnetisation
5.0433
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

Rb2WCl6 Tc

Computed at

2017-09-01 07:15:19

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: agm004484126).

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 agm004484126
data_agm004484126
_cell_length_a     7.66731
_cell_length_b     7.66731
_cell_length_c     7.07590
_cell_angle_alpha  57.19439
_cell_angle_beta   57.19439
_cell_angle_gamma  90.00000
_cell_volume       267.30340
_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
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.25096 0.25096 0.49807 1.00000
  Cl2 Cl 0.74904 0.74904 0.50193 1.00000
  Cl3 Cl 0.23034 0.23034 0.00000 1.00000
  Cl4 Cl 0.76966 0.76966 0.00000 1.00000
  Cl5 Cl 0.76966 0.23034 0.00000 1.00000
  Cl6 Cl 0.23034 0.76966 0.00000 1.00000
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