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ReHgF5

Alexandria ALEX

Alex-ID: agm005754373 · Space group: P-1 (#2)

Basic Information

Formula
ReHgF5
Alex-ID
agm005754373
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
314.43
ų
Cell a
7.6899
Å
Cell b
7.5022
Å
Cell c
9.0665
Å
α angle
50.76
°
β angle
52.51
°
γ angle
75.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReHgF5
Re
2.00 · 14.3%
Hg
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
-2.0454
eV/atom
Corrected total energy
-68.4594
eV
Raw total energy
-68.4594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
5.8203
Total magnetisation
4.2765
μB

Additional Information

Prototype ID

ABC5_1011_spg2

Decomposition

ReHg2F6 Re ReF6

Computed at

2023-07-14 15:01:34.691196

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: agm005754373).

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 agm005754373
data_agm005754373
_cell_length_a     7.68989
_cell_length_b     7.50224
_cell_length_c     9.06649
_cell_angle_alpha  50.76458
_cell_angle_beta   52.51158
_cell_angle_gamma  75.10531
_cell_volume       314.42813
_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 0.00004 0.00006 0.99993 1.00000
  Re2 Re 0.50005 0.50005 0.49994 1.00000
  Hg1 Hg 0.29769 0.28340 0.20325 1.00000
  Hg2 Hg 0.70179 0.71608 0.79744 1.00000
  F1 F 0.08453 0.96111 0.17472 1.00000
  F2 F 0.43605 0.76127 0.29295 1.00000
  F3 F 0.43058 0.63142 0.64795 1.00000
  F4 F 0.82941 0.65898 0.26692 1.00000
  F5 F 0.74547 0.10682 0.14366 1.00000
  F6 F 0.25461 0.89327 0.85620 1.00000
  F7 F 0.17067 0.34109 0.73299 1.00000
  F8 F 0.56952 0.36868 0.35193 1.00000
  F9 F 0.56404 0.23882 0.70694 1.00000
  F10 F 0.91554 0.03896 0.82518 1.00000
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