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HgMoF5

Alexandria ALEX

Alex-ID: agm005754295 · Space group: C2/c (#15)

Basic Information

Formula
HgMoF5
Alex-ID
agm005754295
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
245.20
ų
Cell a
6.5886
Å
Cell b
6.5886
Å
Cell c
6.6498
Å
α angle
69.49
°
β angle
69.49
°
γ angle
95.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgMoF5
Hg
2.00 · 14.3%
Mo
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
-2.3328
eV/atom
Corrected total energy
-69.2483
eV
Raw total energy
-62.1863
eV

Electronic Structure

Indirect band gap
0.6018
eV
Direct band gap
0.6195
eV
DOS at Fermi level
-0.0779
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC5_525_spg15

Decomposition

HgMoF6 MoF3 HgF

Computed at

2023-07-14 04:19:36.282208

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: agm005754295).

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 agm005754295
data_agm005754295
_cell_length_a     6.58864
_cell_length_b     6.58864
_cell_length_c     6.64979
_cell_angle_alpha  69.49372
_cell_angle_beta   69.49371
_cell_angle_gamma  95.54639
_cell_volume       245.19898
_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
  Hg1 Hg 0.12685 0.37315 0.25000 1.00000
  Hg2 Hg 0.87315 0.62685 0.75000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.50000 0.50000 1.00000
  F1 F 0.09439 0.01828 0.26429 1.00000
  F2 F 0.19799 0.57378 0.50074 1.00000
  F3 F 0.51828 0.59439 0.76429 1.00000
  F4 F 0.67187 0.82813 0.25000 1.00000
  F5 F 0.92622 0.30201 0.99926 1.00000
  F6 F 0.07378 0.69799 0.00074 1.00000
  F7 F 0.32813 0.17187 0.75000 1.00000
  F8 F 0.48172 0.40561 0.23571 1.00000
  F9 F 0.80201 0.42622 0.49926 1.00000
  F10 F 0.90561 0.98172 0.73571 1.00000
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