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Sr(Tc3Se4)2

Alexandria ALEX

Alex-ID: agm066422929 · Space group: R-3 (#148)

Basic Information

Formula
Sr(Tc3Se4)2
Alex-ID
agm066422929
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
317.23
ų
Cell a
6.8209
Å
Cell b
6.8209
Å
Cell c
6.8209
Å
α angle
89.12
°
β angle
89.12
°
γ angle
89.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Tc3Se4)2
Sr
1.00 · 6.7%
Tc
6.00 · 40.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.5457
eV/atom
Corrected total energy
-99.9965
eV
Raw total energy
-99.9965
eV

Electronic Structure

Indirect band gap
0.0755
eV
Direct band gap
0.0755
eV
DOS at Fermi level
10.7019
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C8_72_spg148

Decomposition

TcSe2 Tc SrSe

Computed at

2024-10-07 07:00:17.803336

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: agm066422929).

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 agm066422929
data_agm066422929
_cell_length_a     6.82093
_cell_length_b     6.82093
_cell_length_c     6.82093
_cell_angle_alpha  89.11875
_cell_angle_beta   89.11875
_cell_angle_gamma  89.11875
_cell_volume       317.23274
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.24098 0.56384 0.42097 1.00000
  Tc2 Tc 0.42097 0.24098 0.56384 1.00000
  Tc3 Tc 0.56384 0.42097 0.24098 1.00000
  Tc4 Tc 0.75902 0.43616 0.57903 1.00000
  Tc5 Tc 0.57903 0.75902 0.43616 1.00000
  Tc6 Tc 0.43616 0.57903 0.75902 1.00000
  Se1 Se 0.24791 0.24791 0.24791 1.00000
  Se2 Se 0.75209 0.75209 0.75209 1.00000
  Se3 Se 0.74089 0.11924 0.38022 1.00000
  Se4 Se 0.38022 0.74089 0.11924 1.00000
  Se5 Se 0.11924 0.38022 0.74089 1.00000
  Se6 Se 0.25911 0.88076 0.61978 1.00000
  Se7 Se 0.61978 0.25911 0.88076 1.00000
  Se8 Se 0.88076 0.61978 0.25911 1.00000
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