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Re4Si7

Alexandria ALEX

Alex-ID: agm005508637 · Space group: C2/m (#12)

Basic Information

Formula
Re4Si7
Alex-ID
agm005508637
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.25
ų
Cell a
3.1589
Å
Cell b
3.1589
Å
Cell c
15.6617
Å
α angle
89.31
°
β angle
89.31
°
γ angle
89.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re4Si7
Re
4.00 · 36.4%
Si
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2033
eV/atom
Formation energy
-0.2171
eV/atom
Corrected total energy
-90.1417
eV
Raw total energy
-90.1417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
2.6077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7_69_spg12

Decomposition

Re4Si7

Computed at

2023-03-15 11:05:39.905884

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: agm005508637).

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 agm005508637
data_agm005508637
_cell_length_a     3.15886
_cell_length_b     3.15886
_cell_length_c     15.66172
_cell_angle_alpha  89.31499
_cell_angle_beta   89.31499
_cell_angle_gamma  89.51197
_cell_volume       156.25122
_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 0.52449 0.52449 0.24228 1.00000
  Re2 Re 0.50396 0.50396 0.73171 1.00000
  Re3 Re 0.02679 0.02679 0.99655 1.00000
  Re4 Re 0.00660 0.00660 0.48600 1.00000
  Si1 Si 0.02398 0.02398 0.15073 1.00000
  Si2 Si 0.00368 0.00368 0.66783 1.00000
  Si3 Si 0.52716 0.52716 0.06052 1.00000
  Si4 Si 0.50703 0.50703 0.57758 1.00000
  Si5 Si 0.01828 0.01828 0.32124 1.00000
  Si6 Si 0.76375 0.76375 0.86439 1.00000
  Si7 Si 0.51282 0.51282 0.40707 1.00000
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