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ReCl4

Alexandria ALEX

Alex-ID: agm005545183 · Space group: Cmmm (#65)

Basic Information

Formula
ReCl4
Alex-ID
agm005545183
Elements
2
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
281.28
ų
Cell a
5.9564
Å
Cell b
7.0290
Å
Cell c
8.1460
Å
α angle
115.56
°
β angle
111.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReCl4
Re
2.00 · 20.0%
Cl
8.00 · 80.0%

Energy & Stability

Energy above hull
0.3585
eV/atom
Formation energy
-0.7274
eV/atom
Corrected total energy
-42.2006
eV
Raw total energy
-42.2006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0548
eV
DOS at Fermi level
2.4382
Total magnetisation
0.7888
μB

Additional Information

Prototype ID

AB4_604_spg72

Decomposition

ReCl5 ReCl3

Computed at

2023-05-28 23:22:59.834450

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: agm005545183).

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 agm005545183
data_agm005545183
_cell_length_a     5.95638
_cell_length_b     7.02904
_cell_length_c     8.14599
_cell_angle_alpha  115.55931
_cell_angle_beta   111.44489
_cell_angle_gamma  89.99948
_cell_volume       281.27912
_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 0.00000 0.00001 1.00000
  Re2 Re 0.25000 1.00000 0.99999 1.00000
  Cl1 Cl 0.60598 0.90329 0.21195 1.00000
  Cl2 Cl 0.10598 0.30867 0.21195 1.00000
  Cl3 Cl 0.39409 0.69148 0.78817 1.00000
  Cl4 Cl 0.89408 0.09669 0.78817 1.00000
  Cl5 Cl 0.60591 0.30852 0.21183 1.00000
  Cl6 Cl 0.10592 0.90331 0.21183 1.00000
  Cl7 Cl 0.89402 0.69133 0.78805 1.00000
  Cl8 Cl 0.39402 0.09671 0.78805 1.00000
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