Navigation

HEAS Data Platform · Materials Science Database

Cs2TcSeCl6

Alexandria ALEX

Alex-ID: agm004472946 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cs2TcSeCl6
Alex-ID
agm004472946
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
319.23
ų
Cell a
7.3205
Å
Cell b
7.3205
Å
Cell c
7.8918
Å
α angle
62.37
°
β angle
62.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TcSeCl6
Cs
2.00 · 20.0%
Tc
1.00 · 10.0%
Se
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2724
eV/atom
Formation energy
-1.3379
eV/atom
Corrected total energy
-36.4714
eV
Raw total energy
-36.4714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2750
Total magnetisation
3.2251
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

Cs2TcCl6 Se

Computed at

2017-09-13 02:17:11

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: agm004472946).

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 agm004472946
data_agm004472946
_cell_length_a     7.32050
_cell_length_b     7.32050
_cell_length_c     7.89182
_cell_angle_alpha  62.36720
_cell_angle_beta   62.36720
_cell_angle_gamma  90.00000
_cell_volume       319.23434
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.20057 0.20057 0.59886 1.00000
  Cl2 Cl 0.79943 0.79943 0.40114 1.00000
  Cl3 Cl 0.23610 0.23610 0.00000 1.00000
  Cl4 Cl 0.76390 0.76390 0.00000 1.00000
  Cl5 Cl 0.76390 0.23610 0.00000 1.00000
  Cl6 Cl 0.23610 0.76390 0.00000 1.00000
Get direct link