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HEAS Data Platform · Materials Science Database

Re5(SN4)3

Alexandria ALEX

Alex-ID: agm008536713 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Re5(SN4)3
Alex-ID
agm008536713
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,067.70
ų
Cell a
11.1521
Å
Cell b
11.1521
Å
Cell c
11.1521
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re5(SN4)3
Re
20.00 · 25.0%
S
12.00 · 15.0%
N
48.00 · 60.0%

Energy & Stability

Energy above hull
0.7627
eV/atom
Formation energy
0.4700
eV/atom
Corrected total energy
-642.6116
eV
Raw total energy
-634.6501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.7119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_130_spg2

Decomposition

Re2N3 ReS2 N2

Computed at

2024-10-14 23:03:35.965618

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: agm008536713).

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 agm008536713
data_agm008536713
_cell_length_a     11.15212
_cell_length_b     11.15212
_cell_length_c     11.15212
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1067.70423
_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 0.25000 0.62500 0.37500 1.00000
  Re2 Re 0.00000 0.50000 0.50000 1.00000
  Re3 Re 0.00000 0.50000 0.00000 1.00000
  Re4 Re 0.12500 0.87500 0.25000 1.00000
  Re5 Re 0.50000 0.00000 0.00000 1.00000
  Re6 Re 0.00000 0.00000 0.50000 1.00000
  Re7 Re 0.37500 0.62500 0.75000 1.00000
  Re8 Re 0.87500 0.25000 0.12500 1.00000
  Re9 Re 0.37500 0.25000 0.62500 1.00000
  Re10 Re 0.75000 0.87500 0.12500 1.00000
  Re11 Re 0.25000 0.12500 0.87500 1.00000
  Re12 Re 0.50000 0.00000 0.50000 1.00000
  Re13 Re 0.00000 0.00000 0.00000 1.00000
  Re14 Re 0.50000 0.50000 0.00000 1.00000
  Re15 Re 0.62500 0.75000 0.37500 1.00000
  Re16 Re 0.12500 0.75000 0.87500 1.00000
  Re17 Re 0.50000 0.50000 0.50000 1.00000
  Re18 Re 0.62500 0.37500 0.25000 1.00000
  Re19 Re 0.87500 0.12500 0.75000 1.00000
  Re20 Re 0.75000 0.37500 0.62500 1.00000
  S1 S 0.12500 0.25000 0.37500 1.00000
  S2 S 0.12500 0.37500 0.75000 1.00000
  S3 S 0.62500 0.87500 0.75000 1.00000
  S4 S 0.37500 0.75000 0.12500 1.00000
  S5 S 0.25000 0.37500 0.12500 1.00000
  S6 S 0.25000 0.87500 0.62500 1.00000
  S7 S 0.75000 0.12500 0.37500 1.00000
  S8 S 0.75000 0.62500 0.87500 1.00000
  S9 S 0.62500 0.25000 0.87500 1.00000
  S10 S 0.37500 0.12500 0.25000 1.00000
  S11 S 0.87500 0.62500 0.25000 1.00000
  S12 S 0.87500 0.75000 0.62500 1.00000
  N1 N 0.00110 0.17637 0.12219 1.00000
  N2 N 0.37891 0.82473 0.50110 1.00000
  N3 N 0.32363 0.49890 0.37781 1.00000
  N4 N 0.12219 0.00110 0.17637 1.00000
  N5 N 0.67527 0.05418 0.67637 1.00000
  N6 N 0.17527 0.49890 0.62109 1.00000
  N7 N 0.44582 0.82473 0.82363 1.00000
  N8 N 0.12219 0.62109 0.94582 1.00000
  N9 N 0.67527 0.12109 0.99890 1.00000
  N10 N 0.17527 0.17637 0.55418 1.00000
  N11 N 0.37781 0.32363 0.49890 1.00000
  N12 N 0.00110 0.32473 0.87891 1.00000
  N13 N 0.50110 0.62219 0.67637 1.00000
  N14 N 0.05418 0.87781 0.37891 1.00000
  N15 N 0.37781 0.55418 0.87891 1.00000
  N16 N 0.62109 0.94582 0.12219 1.00000
  N17 N 0.17637 0.55418 0.17527 1.00000
  N18 N 0.12109 0.99890 0.67527 1.00000
  N19 N 0.32363 0.32473 0.94582 1.00000
  N20 N 0.12109 0.62219 0.44582 1.00000
  N21 N 0.82363 0.87781 0.99890 1.00000
  N22 N 0.44582 0.12109 0.62219 1.00000
  N23 N 0.50110 0.37891 0.82473 1.00000
  N24 N 0.94582 0.32363 0.32473 1.00000
  N25 N 0.55418 0.87891 0.37781 1.00000
  N26 N 0.49890 0.62109 0.17527 1.00000
  N27 N 0.05418 0.67637 0.67527 1.00000
  N28 N 0.67637 0.67527 0.05418 1.00000
  N29 N 0.17637 0.12219 0.00110 1.00000
  N30 N 0.87891 0.37781 0.55418 1.00000
  N31 N 0.87891 0.00110 0.32473 1.00000
  N32 N 0.37891 0.05418 0.87781 1.00000
  N33 N 0.82363 0.44582 0.82473 1.00000
  N34 N 0.62219 0.44582 0.12109 1.00000
  N35 N 0.49890 0.37781 0.32363 1.00000
  N36 N 0.99890 0.67527 0.12109 1.00000
  N37 N 0.94582 0.12219 0.62109 1.00000
  N38 N 0.32473 0.87891 0.00110 1.00000
  N39 N 0.82473 0.82363 0.44582 1.00000
  N40 N 0.62219 0.67637 0.50110 1.00000
  N41 N 0.87781 0.37891 0.05418 1.00000
  N42 N 0.55418 0.17527 0.17637 1.00000
  N43 N 0.87781 0.99890 0.82363 1.00000
  N44 N 0.82473 0.50110 0.37891 1.00000
  N45 N 0.32473 0.94582 0.32363 1.00000
  N46 N 0.67637 0.50110 0.62219 1.00000
  N47 N 0.62109 0.17527 0.49890 1.00000
  N48 N 0.99890 0.82363 0.87781 1.00000
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