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Tc2SeCl8

Alexandria ALEX

Alex-ID: agm005963553 · Space group: C2/m (#12)

Basic Information

Formula
Tc2SeCl8
Alex-ID
agm005963553
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.87
ų
Cell a
7.0713
Å
Cell b
7.0713
Å
Cell c
7.8161
Å
α angle
91.82
°
β angle
91.82
°
γ angle
108.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2SeCl8
Tc
2.00 · 18.2%
Se
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1826
eV/atom
Formation energy
-0.8574
eV/atom
Corrected total energy
-43.6852
eV
Raw total energy
-43.6852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
6.8838
Total magnetisation
6.0754
μB

Additional Information

Prototype ID

AB2C8_411_spg12

Decomposition

TcCl4 Se

Computed at

2023-09-26 02:32:57

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: agm005963553).

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 agm005963553
data_agm005963553
_cell_length_a     7.07127
_cell_length_b     7.07127
_cell_length_c     7.81614
_cell_angle_alpha  91.81901
_cell_angle_beta   91.81901
_cell_angle_gamma  108.59698
_cell_volume       369.87351
_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
  Tc1 Tc 0.88187 0.88187 0.28361 1.00000
  Tc2 Tc 0.11813 0.11813 0.71639 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.89714 0.29796 0.73837 1.00000
  Cl2 Cl 0.70204 0.10286 0.26163 1.00000
  Cl3 Cl 0.83145 0.83145 0.58380 1.00000
  Cl4 Cl 0.16855 0.16855 0.41620 1.00000
  Cl5 Cl 0.29796 0.89714 0.73837 1.00000
  Cl6 Cl 0.10286 0.70204 0.26163 1.00000
  Cl7 Cl 0.61306 0.61306 0.21923 1.00000
  Cl8 Cl 0.38694 0.38694 0.78077 1.00000
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