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Mn3HgF8

Alexandria ALEX

Alex-ID: agm013649890 · Space group: Cmmm (#65)

Basic Information

Formula
Mn3HgF8
Alex-ID
agm013649890
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
175.82
ų
Cell a
5.0549
Å
Cell b
5.0549
Å
Cell c
6.8806
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3HgF8
Mn
3.00 · 25.0%
Hg
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-2.6554
eV/atom
Corrected total energy
-71.0993
eV
Raw total energy
-66.0567
eV

Electronic Structure

Indirect band gap
1.0718
eV
Direct band gap
1.0718
eV
DOS at Fermi level
-0.0043
Total magnetisation
15.0000
μB

Additional Information

Prototype ID

AB3C8_791_spg65

Decomposition

HgF2 MnF2

Computed at

2025-03-04 19:10:02

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: agm013649890).

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 agm013649890
data_agm013649890
_cell_length_a     5.05493
_cell_length_b     5.05493
_cell_length_c     6.88064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.11348
_cell_volume       175.81587
_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 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.24247 1.00000
  Mn3 Mn 0.00000 0.00000 0.75753 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  F1 F 0.29715 0.29715 0.77002 1.00000
  F2 F 0.82055 0.17945 0.50000 1.00000
  F3 F 0.70285 0.70285 0.77002 1.00000
  F4 F 0.70285 0.70285 0.22998 1.00000
  F5 F 0.17945 0.82055 0.50000 1.00000
  F6 F 0.29715 0.29715 0.22998 1.00000
  F7 F 0.80452 0.19548 0.00000 1.00000
  F8 F 0.19548 0.80452 0.00000 1.00000
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