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Cs2MnHg3F12

Alexandria ALEX

Alex-ID: agm030274642 · Space group: R-3m (#166)

Basic Information

Formula
Cs2MnHg3F12
Alex-ID
agm030274642
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
359.59
ų
Cell a
7.7986
Å
Cell b
7.7986
Å
Cell c
8.1624
Å
α angle
61.61
°
β angle
118.39
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MnHg3F12
Cs
2.00 · 11.1%
Mn
1.00 · 5.6%
Hg
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-2.2803
eV/atom
Corrected total energy
-70.0568
eV
Raw total energy
-68.3760
eV

Electronic Structure

Indirect band gap
1.2561
eV
Direct band gap
1.3590
eV
DOS at Fermi level
-0.0009
Total magnetisation
2.9974
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Cs2MnF6 HgF2

Computed at

2024-12-08 08:21:21

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: agm030274642).

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 agm030274642
data_agm030274642
_cell_length_a     7.79862
_cell_length_b     7.79862
_cell_length_c     8.16237
_cell_angle_alpha  61.61461
_cell_angle_beta   118.38539
_cell_angle_gamma  119.91493
_cell_volume       359.58977
_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
  Cs1 Cs 0.36880 0.63120 0.60524 1.00000
  Cs2 Cs 0.63120 0.36880 0.39476 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  F1 F 0.65050 0.34950 0.86966 1.00000
  F2 F 0.06360 0.93640 0.34932 1.00000
  F3 F 0.06260 0.27608 0.34688 1.00000
  F4 F 0.64998 0.92918 0.86997 1.00000
  F5 F 0.72392 0.93740 0.34688 1.00000
  F6 F 0.07082 0.35002 0.86997 1.00000
  F7 F 0.34950 0.65050 0.13034 1.00000
  F8 F 0.93640 0.06360 0.65068 1.00000
  F9 F 0.93740 0.72392 0.65312 1.00000
  F10 F 0.35002 0.07082 0.13003 1.00000
  F11 F 0.27608 0.06260 0.65312 1.00000
  F12 F 0.92918 0.64998 0.13003 1.00000
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