Navigation

HEAS Data Platform · Materials Science Database

Re5Cl4

Alexandria ALEX

Alex-ID: agm005502196 · Space group: I4/mmm (#139)

Basic Information

Formula
Re5Cl4
Alex-ID
agm005502196
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
148.67
ų
Cell a
7.3564
Å
Cell b
7.3564
Å
Cell c
7.3564
Å
α angle
92.16
°
β angle
92.16
°
γ angle
157.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re5Cl4
Re
5.00 · 55.6%
Cl
4.00 · 44.4%

Energy & Stability

Energy above hull
1.3022
eV/atom
Formation energy
0.6398
eV/atom
Corrected total energy
-61.4982
eV
Raw total energy
-61.4982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4352
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A4B5_12_spg139

Decomposition

ReCl3 Re

Computed at

2023-03-19 12:41:41.058548

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: agm005502196).

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 agm005502196
data_agm005502196
_cell_length_a     7.35644
_cell_length_b     7.35644
_cell_length_c     7.35644
_cell_angle_alpha  92.15746
_cell_angle_beta   92.15746
_cell_angle_gamma  157.62439
_cell_volume       148.67104
_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 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.65532 0.34468 0.00000 1.00000
  Re3 Re 0.34468 0.65532 0.00000 1.00000
  Re4 Re 0.34468 0.34468 0.68937 1.00000
  Re5 Re 0.65532 0.65532 0.31063 1.00000
  Cl1 Cl 0.69702 0.00000 0.69702 1.00000
  Cl2 Cl 0.30298 0.00000 0.30298 1.00000
  Cl3 Cl 0.00000 0.30298 0.30298 1.00000
  Cl4 Cl 0.00000 0.69702 0.69702 1.00000
Get direct link