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MnHg3F6

Alexandria ALEX

Alex-ID: agm005244735 · Space group: P-1 (#2)

Basic Information

Formula
MnHg3F6
Alex-ID
agm005244735
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
223.15
ų
Cell a
5.5205
Å
Cell b
5.4775
Å
Cell c
7.8376
Å
α angle
86.67
°
β angle
107.69
°
γ angle
98.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnHg3F6
Mn
1.00 · 10.0%
Hg
3.00 · 30.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
-1.8566
eV/atom
Corrected total energy
-37.3417
eV
Raw total energy
-35.6608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
1.7940
Total magnetisation
4.0132
μB

Additional Information

Prototype ID

AB3C6_842_spg2

Decomposition

HgF HgF2 MnF2

Computed at

2023-04-21 06:12:30.390756

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: agm005244735).

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 agm005244735
data_agm005244735
_cell_length_a     5.52049
_cell_length_b     5.47748
_cell_length_c     7.83761
_cell_angle_alpha  86.67451
_cell_angle_beta   107.69058
_cell_angle_gamma  98.74400
_cell_volume       223.14755
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
  F1 F 0.76814 0.78919 0.82102 1.00000
  F2 F 0.23186 0.21081 0.17898 1.00000
  F3 F 0.29955 0.77279 0.04055 1.00000
  F4 F 0.70045 0.22721 0.95945 1.00000
  F5 F 0.88594 0.80427 0.17634 1.00000
  F6 F 0.11406 0.19573 0.82366 1.00000
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