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Cs2ReN

Alexandria ALEX

Alex-ID: agm005492951 · Space group: I-42d (#122)

Basic Information

Formula
Cs2ReN
Alex-ID
agm005492951
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
308.11
ų
Cell a
9.1349
Å
Cell b
9.1349
Å
Cell c
9.1349
Å
α angle
92.57
°
β angle
92.57
°
γ angle
155.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ReN
Cs
4.00 · 50.0%
Re
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6767
eV/atom
Formation energy
0.4373
eV/atom
Corrected total energy
-40.7286
eV
Raw total energy
-40.7286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
5.2098
Total magnetisation
3.2696
μB

Additional Information

Prototype ID

ABC2_1069_spg122

Decomposition

Cs5(ReN3)2 Cs Re

Computed at

2023-03-19 03:27:37.757182

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: agm005492951).

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 agm005492951
data_agm005492951
_cell_length_a     9.13491
_cell_length_b     9.13491
_cell_length_c     9.13491
_cell_angle_alpha  92.56555
_cell_angle_beta   92.56555
_cell_angle_gamma  155.57113
_cell_volume       308.11320
_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
  Cs1 Cs 0.68851 0.37500 0.81351 1.00000
  Cs2 Cs 0.56149 0.87500 0.18649 1.00000
  Cs3 Cs 0.12500 0.31149 0.68649 1.00000
  Cs4 Cs 0.62500 0.43851 0.31351 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.25000 0.75000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.75000 0.25000 0.50000 1.00000
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