Re3(SbN3)2

Alexandria ALEX

Alex-ID: agm071020985 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula

Re3(SbN3)2

Alex-ID

agm071020985

Elements

Sites

Space group

Im-3m (#229)

Crystal system

cubic

Volume

414.95

Å³

Cell a

8.1384

Cell b

8.1384

Cell c

8.1384

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Re3(SbN3)2

6.00 · 27.3%

4.00 · 18.2%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.6354

eV/atom

Formation energy

0.4900

eV/atom

Corrected total energy

-175.8287

Raw total energy

-175.8287

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

12.2571

Total magnetisation

-0.0017

μB

Additional Information

Prototype ID

A2B3C6_790_spg229

Decomposition

Re2N3 SbN ReN

Computed at

2024-10-15 03:41:29.900898

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: agm071020985).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071020985
data_agm071020985
_cell_length_a     8.13838
_cell_length_b     8.13838
_cell_length_c     8.13838
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       414.94581
_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 0.75000 0.25000 0.50000 1.00000
  Re2 Re 0.25000 0.75000 0.50000 1.00000
  Re3 Re 0.50000 0.75000 0.25000 1.00000
  Re4 Re 0.50000 0.25000 0.75000 1.00000
  Re5 Re 0.25000 0.50000 0.75000 1.00000
  Re6 Re 0.75000 0.50000 0.25000 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.00000 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
  Sb4 Sb 0.00000 0.00000 0.50000 1.00000
  N1 N 0.29762 0.29762 0.59525 1.00000
  N2 N 0.29762 0.70238 0.00000 1.00000
  N3 N 0.70238 0.29762 0.00000 1.00000
  N4 N 0.70238 0.70238 0.40475 1.00000
  N5 N 0.59525 0.29762 0.29762 1.00000
  N6 N 0.00000 0.29762 0.70238 1.00000
  N7 N 0.00000 0.70238 0.29762 1.00000
  N8 N 0.40475 0.70238 0.70238 1.00000
  N9 N 0.29762 0.59525 0.29762 1.00000
  N10 N 0.70238 0.00000 0.29762 1.00000
  N11 N 0.29762 0.00000 0.70238 1.00000
  N12 N 0.70238 0.40475 0.70238 1.00000

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