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SrTa3Re

Alexandria ALEX

Alex-ID: agm002608495 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
SrTa3Re
Alex-ID
agm002608495
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
105.54
ų
Cell a
4.7258
Å
Cell b
4.7258
Å
Cell c
4.7258
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTa3Re
Re
1.00 · 20.0%
Sr
1.00 · 20.0%
Ta
3.00 · 60.0%

Energy & Stability

Energy above hull
3.4755
eV/atom
Formation energy
3.2670
eV/atom
Corrected total energy
-33.3606
eV
Raw total energy
-33.3606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1037
eV
DOS at Fermi level
3.7619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Ta4Re Ta2Re Sr

Computed at

2015-12-19 08:18:43

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: agm002608495).

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 agm002608495
data_agm002608495
_cell_length_a     4.72580
_cell_length_b     4.72580
_cell_length_c     4.72580
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       105.54247
_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
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.00000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  Ta3 Ta 0.50000 0.00000 0.00000 1.00000
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