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HfHg3(SeF3)2

Alexandria ALEX

Alex-ID: agm017105964 · Space group: C2/m (#12)

Basic Information

Formula
HfHg3(SeF3)2
Alex-ID
agm017105964
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.89
ų
Cell a
7.8570
Å
Cell b
7.8570
Å
Cell c
5.2610
Å
α angle
74.39
°
β angle
105.61
°
γ angle
125.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfHg3(SeF3)2
Hf
1.00 · 8.3%
Hg
3.00 · 25.0%
Se
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3176
eV/atom
Corrected total energy
-54.3524
eV
Raw total energy
-54.3524
eV

Electronic Structure

Indirect band gap
2.7312
eV
Direct band gap
2.9656
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_52_spg12

Decomposition

HfHg3(SeF3)2

Computed at

2025-01-09 21:45:39

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: agm017105964).

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 agm017105964
data_agm017105964
_cell_length_a     7.85698
_cell_length_b     7.85698
_cell_length_c     5.26096
_cell_angle_alpha  74.39206
_cell_angle_beta   105.60794
_cell_angle_gamma  125.53563
_cell_volume       251.89328
_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
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.30957 0.69043 0.85271 1.00000
  Se2 Se 0.69043 0.30957 0.14729 1.00000
  F1 F 0.12065 0.28697 0.27523 1.00000
  F2 F 0.87935 0.71303 0.72477 1.00000
  F3 F 0.09764 0.90236 0.28536 1.00000
  F4 F 0.90236 0.09764 0.71464 1.00000
  F5 F 0.28697 0.12065 0.72477 1.00000
  F6 F 0.71303 0.87935 0.27523 1.00000
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