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SrTc2

Alexandria ALEX

Alex-ID: agm005509889 · Space group: P6_3/mmc (#194)

Basic Information

Formula
SrTc2
Alex-ID
agm005509889
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
238.85
ų
Cell a
5.5536
Å
Cell b
5.5536
Å
Cell c
8.9421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTc2
Sr
4.00 · 33.3%
Tc
8.00 · 66.7%

Energy & Stability

Energy above hull
0.5120
eV/atom
Formation energy
0.5120
eV/atom
Corrected total energy
-83.5419
eV
Raw total energy
-83.5419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
12.1593
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_1945_spg194

Decomposition

Tc Sr

Computed at

2023-05-02 22:33:45

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: agm005509889).

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 agm005509889
data_agm005509889
_cell_length_a     5.55362
_cell_length_b     5.55362
_cell_length_c     8.94210
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       238.84858
_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 0.06242 1.00000
  Sr2 Sr 0.66667 0.33333 0.56242 1.00000
  Sr3 Sr 0.66667 0.33333 0.93758 1.00000
  Sr4 Sr 0.33333 0.66667 0.43758 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  Tc3 Tc 0.82930 0.65859 0.25000 1.00000
  Tc4 Tc 0.17070 0.34141 0.75000 1.00000
  Tc5 Tc 0.34141 0.17070 0.25000 1.00000
  Tc6 Tc 0.82930 0.17070 0.25000 1.00000
  Tc7 Tc 0.17070 0.82930 0.75000 1.00000
  Tc8 Tc 0.65859 0.82930 0.75000 1.00000
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