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CeHg8F6

Alexandria ALEX

Alex-ID: agm072760587 · Space group: P-1 (#2)

Basic Information

Formula
CeHg8F6
Alex-ID
agm072760587
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
386.73
ų
Cell a
7.4700
Å
Cell b
8.3800
Å
Cell c
8.5257
Å
α angle
123.05
°
β angle
115.87
°
γ angle
88.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHg8F6
Ce
1.00 · 6.7%
Hg
8.00 · 53.3%
F
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-1.7234
eV/atom
Corrected total energy
-43.1962
eV
Raw total energy
-43.1962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0828
eV
DOS at Fermi level
0.9618
Total magnetisation
0.0907
μB

Additional Information

Prototype ID

AB6C8_71_spg148

Decomposition

HgF Ce4F15 Hg

Computed at

2024-10-06 08:30:04.829455

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: agm072760587).

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 agm072760587
data_agm072760587
_cell_length_a     7.46997
_cell_length_b     8.38000
_cell_length_c     8.52574
_cell_angle_alpha  123.05121
_cell_angle_beta   115.87386
_cell_angle_gamma  88.33737
_cell_volume       386.73125
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.43379 0.59244 0.36358 1.00000
  Hg2 Hg 0.56621 0.40756 0.63642 1.00000
  Hg3 Hg 0.78599 0.50520 0.19566 1.00000
  Hg4 Hg 0.12863 0.83578 0.47463 1.00000
  Hg5 Hg 0.44938 0.16696 0.85863 1.00000
  Hg6 Hg 0.21401 0.49480 0.80434 1.00000
  Hg7 Hg 0.87137 0.16422 0.52537 1.00000
  Hg8 Hg 0.55062 0.83304 0.14137 1.00000
  F1 F 0.10784 0.86213 0.16708 1.00000
  F2 F 0.04834 0.27826 0.29505 1.00000
  F3 F 0.68103 0.90908 0.91937 1.00000
  F4 F 0.89216 0.13787 0.83292 1.00000
  F5 F 0.95166 0.72174 0.70495 1.00000
  F6 F 0.31897 0.09092 0.08063 1.00000
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