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Cs4MgHg3F12

Alexandria ALEX

Alex-ID: agm044852877 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Cs4MgHg3F12
Alex-ID
agm044852877
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
379.59
ų
Cell a
7.9003
Å
Cell b
7.9003
Å
Cell c
7.9003
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4MgHg3F12
Cs
4.00 · 20.0%
Mg
1.00 · 5.0%
Hg
3.00 · 15.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-2.5622
eV/atom
Corrected total energy
-74.3941
eV
Raw total energy
-74.3941
eV

Electronic Structure

Indirect band gap
1.1356
eV
Direct band gap
1.1356
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_0_spg155

Decomposition

CsHgF3 Cs4Mg3F10 MgF2

Computed at

2025-03-03 05:44:02

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: agm044852877).

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 agm044852877
data_agm044852877
_cell_length_a     7.90031
_cell_length_b     7.90031
_cell_length_c     7.90031
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       379.58589
_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 0.00000 0.00000 0.50000 1.00000
  Cs2 Cs 0.50000 0.50000 0.50000 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
  F1 F 0.50000 0.25000 0.75000 1.00000
  F2 F 0.00000 0.77083 0.77083 1.00000
  F3 F 0.00000 0.22917 0.22917 1.00000
  F4 F 0.50000 0.75000 0.25000 1.00000
  F5 F 0.22917 0.22917 0.00000 1.00000
  F6 F 0.77083 0.77083 0.00000 1.00000
  F7 F 0.75000 0.25000 0.50000 1.00000
  F8 F 0.25000 0.75000 0.50000 1.00000
  F9 F 0.25000 0.50000 0.75000 1.00000
  F10 F 0.77083 0.00000 0.77083 1.00000
  F11 F 0.75000 0.50000 0.25000 1.00000
  F12 F 0.22917 0.00000 0.22917 1.00000
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