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ReH6Cl

Alexandria ALEX

Alex-ID: agm079193552 · Space group: P3m1 (#156)

Basic Information

Formula
ReH6Cl
Alex-ID
agm079193552
Elements
3
Sites
8
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
88.64
ų
Cell a
6.8913
Å
Cell b
4.3645
Å
Cell c
4.3751
Å
α angle
60.02
°
β angle
51.06
°
γ angle
70.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReH6Cl
Re
1.00 · 12.5%
H
6.00 · 75.0%
Cl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1773
eV/atom
Formation energy
-0.0742
eV/atom
Corrected total energy
-33.7344
eV
Raw total energy
-33.7344
eV

Electronic Structure

Indirect band gap
3.0726
eV
Direct band gap
3.5058
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_5_spg149

Decomposition

Re8H H3Cl H2

Computed at

2025-06-26 15:02:36

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: agm079193552).

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 agm079193552
data_agm079193552
_cell_length_a     6.89130
_cell_length_b     4.36449
_cell_length_c     4.37509
_cell_angle_alpha  60.01512
_cell_angle_beta   51.06370
_cell_angle_gamma  70.89475
_cell_volume       88.63962
_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 0.67875 0.79890 0.71996 1.00000
  H1 H 0.60474 0.59367 0.58460 1.00000
  H2 H 0.44435 0.53838 0.08143 1.00000
  H3 H 0.44504 0.94128 0.08026 1.00000
  H4 H 0.60392 0.59424 0.20678 1.00000
  H5 H 0.44561 0.94061 0.67887 1.00000
  H6 H 0.60583 0.21661 0.58319 1.00000
  Cl1 Cl 0.92176 0.12631 0.81492 1.00000
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