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SrTc2

Alexandria ALEX

Alex-ID: agm005504834 · Space group: P-62m (#189)

Basic Information

Formula
SrTc2
Alex-ID
agm005504834
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
196.51
ų
Cell a
6.7944
Å
Cell b
6.7944
Å
Cell c
4.9155
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTc2
Sr
3.00 · 33.3%
Tc
6.00 · 66.7%

Energy & Stability

Energy above hull
1.5076
eV/atom
Formation energy
1.5076
eV/atom
Corrected total energy
-53.6962
eV
Raw total energy
-53.6962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
8.8235
Total magnetisation
3.0250
μB

Additional Information

Prototype ID

AB2_1942_spg189

Decomposition

Tc Sr

Computed at

2023-03-19 15:35:28.450682

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: agm005504834).

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 agm005504834
data_agm005504834
_cell_length_a     6.79437
_cell_length_b     6.79437
_cell_length_c     4.91545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       196.51342
_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 0.33333 0.66667 0.00000 1.00000
  Sr2 Sr 0.66667 0.33333 0.00000 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.21124 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.21124 0.00000 1.00000
  Tc3 Tc 0.78876 0.78876 0.00000 1.00000
  Tc4 Tc 0.46024 0.00000 0.50000 1.00000
  Tc5 Tc 0.00000 0.46024 0.50000 1.00000
  Tc6 Tc 0.53976 0.53976 0.50000 1.00000
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