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SrTc

Alexandria ALEX

Alex-ID: agm005453985 · Space group: Cm (#8)

Basic Information

Formula
SrTc
Alex-ID
agm005453985
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
173.64
ų
Cell a
6.8600
Å
Cell b
6.8600
Å
Cell c
7.6314
Å
α angle
67.35
°
β angle
67.35
°
γ angle
31.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTc
Sr
3.00 · 50.0%
Tc
3.00 · 50.0%

Energy & Stability

Energy above hull
0.5957
eV/atom
Formation energy
0.5957
eV/atom
Corrected total energy
-32.5926
eV
Raw total energy
-32.5926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
7.3519
Total magnetisation
0.8900
μB

Additional Information

Prototype ID

AB_1536_spg8

Decomposition

Tc Sr

Computed at

2023-03-22 00:31:07.107935

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: agm005453985).

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 agm005453985
data_agm005453985
_cell_length_a     6.86002
_cell_length_b     6.86002
_cell_length_c     7.63139
_cell_angle_alpha  67.34672
_cell_angle_beta   67.34672
_cell_angle_gamma  31.84816
_cell_volume       173.63936
_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 0.92135 0.92135 0.07527 1.00000
  Sr2 Sr 0.65536 0.65536 0.67300 1.00000
  Sr3 Sr 0.63379 0.63379 0.21645 1.00000
  Tc1 Tc 0.37212 0.37212 0.45358 1.00000
  Tc2 Tc 0.92586 0.92586 0.60100 1.00000
  Tc3 Tc 0.32486 0.32486 0.81403 1.00000
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