Navigation

HEAS Data Platform · Materials Science Database

NaReCl5

Alexandria ALEX

Alex-ID: agm005755244 · Space group: C2/c (#15)

Basic Information

Formula
NaReCl5
Alex-ID
agm005755244
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
375.53
ų
Cell a
6.8203
Å
Cell b
6.8203
Å
Cell c
9.1723
Å
α angle
71.98
°
β angle
71.98
°
γ angle
72.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaReCl5
Na
2.00 · 14.3%
Re
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-1.2856
eV/atom
Corrected total energy
-58.0710
eV
Raw total energy
-58.0710
eV

Electronic Structure

Indirect band gap
0.4339
eV
Direct band gap
0.4756
eV
DOS at Fermi level
-0.0804
Total magnetisation
6.0060
μB

Additional Information

Prototype ID

ABC5_421_spg15

Decomposition

ReCl5 Na2ReCl6 ReCl3

Computed at

2023-07-14 14:15:12.972724

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: agm005755244).

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 agm005755244
data_agm005755244
_cell_length_a     6.82030
_cell_length_b     6.82030
_cell_length_c     9.17234
_cell_angle_alpha  71.98136
_cell_angle_beta   71.98135
_cell_angle_gamma  72.34451
_cell_volume       375.53490
_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
  Na1 Na 0.52306 0.47694 0.75000 1.00000
  Na2 Na 0.47694 0.52306 0.25000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.30640 0.12908 0.87177 1.00000
  Cl2 Cl 0.34253 0.80379 0.52492 1.00000
  Cl3 Cl 0.12908 0.30640 0.37177 1.00000
  Cl4 Cl 0.89463 0.10537 0.75000 1.00000
  Cl5 Cl 0.19621 0.65747 0.97508 1.00000
  Cl6 Cl 0.80379 0.34253 0.02492 1.00000
  Cl7 Cl 0.10537 0.89463 0.25000 1.00000
  Cl8 Cl 0.87092 0.69360 0.62823 1.00000
  Cl9 Cl 0.65747 0.19621 0.47508 1.00000
  Cl10 Cl 0.69360 0.87092 0.12823 1.00000
Get direct link