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ReSiSb2Te

Alexandria ALEX

Alex-ID: agm001528005 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ReSiSb2Te
Alex-ID
agm001528005
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
160.45
ų
Cell a
5.6502
Å
Cell b
5.0257
Å
Cell c
5.6502
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReSiSb2Te
Re
1.00 · 20.0%
Si
1.00 · 20.0%
Te
1.00 · 20.0%
Sb
2.00 · 40.0%

Energy & Stability

Energy above hull
2.2110
eV/atom
Formation energy
2.0227
eV/atom
Corrected total energy
-19.1440
eV
Raw total energy
-19.1440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5010
Total magnetisation
3.3534
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Re2Si Sb16Te3 Re4Si7 Sb2Te3

Computed at

2016-11-17 14:50:28

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: agm001528005).

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 agm001528005
data_agm001528005
_cell_length_a     5.65021
_cell_length_b     5.02570
_cell_length_c     5.65021
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.44506
_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
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
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