Navigation

HEAS Data Platform · Materials Science Database

Re5Si3

Alexandria ALEX

Alex-ID: agm005284131 · Space group: I4/mcm (#140)

Basic Information

Formula
Re5Si3
Alex-ID
agm005284131
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
221.21
ų
Cell a
7.1261
Å
Cell b
7.1261
Å
Cell c
7.1261
Å
α angle
96.94
°
β angle
96.94
°
γ angle
139.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re5Si3
Re
10.00 · 62.5%
Si
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1895
eV/atom
Formation energy
-0.0890
eV/atom
Corrected total energy
-158.4439
eV
Raw total energy
-158.4439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0460
eV
DOS at Fermi level
9.9530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_0_spg140

Decomposition

Re2Si Re4Si7

Computed at

2023-05-07 10:46:09.988521

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: agm005284131).

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 agm005284131
data_agm005284131
_cell_length_a     7.12613
_cell_length_b     7.12613
_cell_length_c     7.12613
_cell_angle_alpha  96.94234
_cell_angle_beta   96.94234
_cell_angle_gamma  139.31096
_cell_volume       221.20979
_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 0.72335 0.42772 0.15107 1.00000
  Re2 Re 0.27665 0.57228 0.84893 1.00000
  Re3 Re 0.77665 0.92772 0.70437 1.00000
  Re4 Re 0.22335 0.07228 0.29563 1.00000
  Re5 Re 0.57228 0.72335 0.29563 1.00000
  Re6 Re 0.42772 0.27665 0.70437 1.00000
  Re7 Re 0.07228 0.77665 0.84893 1.00000
  Re8 Re 0.92772 0.22335 0.15107 1.00000
  Re9 Re 0.25000 0.75000 0.50000 1.00000
  Re10 Re 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.17164 0.32836 0.50000 1.00000
  Si2 Si 0.82836 0.67164 0.50000 1.00000
  Si3 Si 0.32836 0.82836 0.15672 1.00000
  Si4 Si 0.67164 0.17164 0.84328 1.00000
  Si5 Si 0.75000 0.75000 0.00000 1.00000
  Si6 Si 0.25000 0.25000 0.00000 1.00000
Get direct link