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Zn(ReSi)2

Alexandria ALEX

Alex-ID: agm003019263 · Space group: P4/mbm (#127)

Basic Information

Formula
Zn(ReSi)2
Alex-ID
agm003019263
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
143.32
ų
Cell a
7.0971
Å
Cell b
7.0971
Å
Cell c
2.8454
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(ReSi)2
Re
4.00 · 40.0%
Zn
2.00 · 20.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3382
eV/atom
Formation energy
0.0610
eV/atom
Corrected total energy
-73.4305
eV
Raw total energy
-73.4305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1735
eV
DOS at Fermi level
7.4106
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Re4Si7 Zn Re2Si

Computed at

2023-03-26 20:01:40.877850

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: agm003019263).

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 agm003019263
data_agm003019263
_cell_length_a     7.09711
_cell_length_b     7.09711
_cell_length_c     2.84543
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.32173
_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 0.15251 0.65251 0.50000 1.00000
  Re2 Re 0.65251 0.84749 0.50000 1.00000
  Re3 Re 0.84749 0.34749 0.50000 1.00000
  Re4 Re 0.34749 0.15251 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.35775 0.85775 0.00000 1.00000
  Si2 Si 0.85775 0.64225 0.00000 1.00000
  Si3 Si 0.64225 0.14225 0.00000 1.00000
  Si4 Si 0.14225 0.35775 0.00000 1.00000
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