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Re3Si

Alexandria ALEX

Alex-ID: agm005490903 · Space group: I4/mmm (#139)

Basic Information

Formula
Re3Si
Alex-ID
agm005490903
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.65
ų
Cell a
8.1436
Å
Cell b
8.1436
Å
Cell c
8.1436
Å
α angle
152.41
°
β angle
152.41
°
γ angle
39.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re3Si
Re
6.00 · 75.0%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4269
eV/atom
Formation energy
0.2350
eV/atom
Corrected total energy
-83.6550
eV
Raw total energy
-83.6550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
9.8897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Re2Si Re

Computed at

2023-03-19 04:30:36.345943

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: agm005490903).

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 agm005490903
data_agm005490903
_cell_length_a     8.14358
_cell_length_b     8.14358
_cell_length_c     8.14358
_cell_angle_alpha  152.40760
_cell_angle_beta   152.40760
_cell_angle_gamma  39.41836
_cell_volume       115.65144
_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 0.00000 0.50000 0.50000 1.00000
  Re2 Re 0.50000 0.00000 0.50000 1.00000
  Re3 Re 0.75000 0.25000 0.50000 1.00000
  Re4 Re 0.25000 0.75000 0.50000 1.00000
  Re5 Re 0.87349 0.87349 0.00000 1.00000
  Re6 Re 0.12651 0.12651 0.00000 1.00000
  Si1 Si 0.62052 0.62052 0.00000 1.00000
  Si2 Si 0.37948 0.37948 0.00000 1.00000
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