Navigation

HEAS Data Platform · Materials Science Database

Sr3(TaSi)2

Alexandria ALEX

Alex-ID: agm009401537 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr3(TaSi)2
Alex-ID
agm009401537
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.80
ų
Cell a
4.4212
Å
Cell b
4.4212
Å
Cell c
13.1771
Å
α angle
80.37
°
β angle
80.37
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(TaSi)2
Sr
3.00 · 42.9%
Ta
2.00 · 28.6%
Si
2.00 · 28.6%

Energy & Stability

Energy above hull
0.7045
eV/atom
Formation energy
0.2957
eV/atom
Corrected total energy
-37.5498
eV
Raw total energy
-37.5498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
7.5180
Total magnetisation
2.7068
μB

Additional Information

Prototype ID

A2B2C3_569_spg12

Decomposition

Sr2Si Ta5Si3 Sr

Computed at

2024-07-13 16:14:05.876871

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: agm009401537).

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 agm009401537
data_agm009401537
_cell_length_a     4.42115
_cell_length_b     4.42115
_cell_length_c     13.17713
_cell_angle_alpha  80.37295
_cell_angle_beta   80.37295
_cell_angle_gamma  59.97360
_cell_volume       218.80494
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.11841 0.11841 0.64321 1.00000
  Sr3 Sr 0.88159 0.88159 0.35679 1.00000
  Ta1 Ta 0.60497 0.60497 0.18653 1.00000
  Ta2 Ta 0.39503 0.39503 0.81347 1.00000
  Si1 Si 0.27437 0.27437 0.17843 1.00000
  Si2 Si 0.72563 0.72563 0.82157 1.00000
Get direct link