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Sr3Tc5

Alexandria ALEX

Alex-ID: agm005493597 · Space group: Cmmm (#65)

Basic Information

Formula
Sr3Tc5
Alex-ID
agm005493597
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
168.46
ų
Cell a
5.9748
Å
Cell b
5.9748
Å
Cell c
4.9132
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Tc5
Sr
3.00 · 37.5%
Tc
5.00 · 62.5%

Energy & Stability

Energy above hull
1.0914
eV/atom
Formation energy
1.0914
eV/atom
Corrected total energy
-48.1676
eV
Raw total energy
-48.1676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
12.5306
Total magnetisation
1.2554
μB

Additional Information

Prototype ID

A3B5_196_spg65

Decomposition

Tc Sr

Computed at

2023-03-19 04:27:54.093855

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: agm005493597).

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 agm005493597
data_agm005493597
_cell_length_a     5.97476
_cell_length_b     5.97476
_cell_length_c     4.91320
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.16363
_cell_volume       168.45708
_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 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.71770 0.28230 0.50000 1.00000
  Sr3 Sr 0.28230 0.71770 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.50000 0.00000 1.00000
  Tc3 Tc 0.50000 0.00000 0.00000 1.00000
  Tc4 Tc 0.16046 0.16046 0.50000 1.00000
  Tc5 Tc 0.83954 0.83954 0.50000 1.00000
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