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Sr3Tc

Alexandria ALEX

Alex-ID: agm005493209 · Space group: Cmcm (#63)

Basic Information

Formula
Sr3Tc
Alex-ID
agm005493209
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
334.98
ų
Cell a
9.1200
Å
Cell b
9.1200
Å
Cell c
4.0433
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Tc
Sr
6.00 · 75.0%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2940
eV/atom
Formation energy
0.2940
eV/atom
Corrected total energy
-28.5167
eV
Raw total energy
-28.5167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0470
eV
DOS at Fermi level
11.3156
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB3_462_spg11

Decomposition

Tc Sr

Computed at

2023-03-19 04:30:59.656216

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: agm005493209).

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 agm005493209
data_agm005493209
_cell_length_a     9.12002
_cell_length_b     9.12002
_cell_length_c     4.04330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  95.07173
_cell_volume       334.98422
_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 0.86134 0.13866 0.75000 1.00000
  Sr2 Sr 0.13866 0.86134 0.25000 1.00000
  Sr3 Sr 0.81393 0.57331 0.75000 1.00000
  Sr4 Sr 0.18607 0.42669 0.25000 1.00000
  Sr5 Sr 0.42669 0.18607 0.75000 1.00000
  Sr6 Sr 0.57331 0.81393 0.25000 1.00000
  Tc1 Tc 0.54769 0.45231 0.25000 1.00000
  Tc2 Tc 0.45231 0.54769 0.75000 1.00000
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