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Hg12Se3F5

Alexandria ALEX

Alex-ID: agm001818596 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Hg12Se3F5
Alex-ID
agm001818596
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,032.26
ų
Cell a
13.8208
Å
Cell b
13.8208
Å
Cell c
13.8208
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg12Se3F5
Se
12.00 · 15.0%
F
20.00 · 25.0%
Hg
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2863
eV/atom
Formation energy
-0.4690
eV/atom
Corrected total energy
-125.1394
eV
Raw total energy
-125.1394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

HgSe Hg HgF

Computed at

2021-07-23 14:30:59.566266

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: agm001818596).

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 agm001818596
data_agm001818596
_cell_length_a     13.82083
_cell_length_b     13.82083
_cell_length_c     13.82083
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2032.26375
_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
  Se1 Se 0.75000 0.37500 0.12500 1.00000
  Se2 Se 0.87500 0.75000 0.12500 1.00000
  Se3 Se 0.37500 0.75000 0.62500 1.00000
  Se4 Se 0.25000 0.12500 0.37500 1.00000
  Se5 Se 0.87500 0.12500 0.25000 1.00000
  Se6 Se 0.37500 0.62500 0.25000 1.00000
  Se7 Se 0.62500 0.37500 0.75000 1.00000
  Se8 Se 0.12500 0.87500 0.75000 1.00000
  Se9 Se 0.75000 0.87500 0.62500 1.00000
  Se10 Se 0.62500 0.25000 0.37500 1.00000
  Se11 Se 0.12500 0.25000 0.87500 1.00000
  Se12 Se 0.25000 0.62500 0.87500 1.00000
  F1 F 0.12500 0.37500 0.25000 1.00000
  F2 F 0.00000 0.50000 0.00000 1.00000
  F3 F 0.00000 0.00000 0.00000 1.00000
  F4 F 0.37500 0.25000 0.12500 1.00000
  F5 F 0.50000 0.00000 0.50000 1.00000
  F6 F 0.50000 0.50000 0.00000 1.00000
  F7 F 0.12500 0.75000 0.37500 1.00000
  F8 F 0.75000 0.12500 0.87500 1.00000
  F9 F 0.75000 0.62500 0.37500 1.00000
  F10 F 0.37500 0.12500 0.75000 1.00000
  F11 F 0.62500 0.87500 0.25000 1.00000
  F12 F 0.50000 0.50000 0.50000 1.00000
  F13 F 0.50000 0.00000 0.00000 1.00000
  F14 F 0.00000 0.00000 0.50000 1.00000
  F15 F 0.25000 0.37500 0.62500 1.00000
  F16 F 0.25000 0.87500 0.12500 1.00000
  F17 F 0.00000 0.50000 0.50000 1.00000
  F18 F 0.87500 0.25000 0.62500 1.00000
  F19 F 0.62500 0.75000 0.87500 1.00000
  F20 F 0.87500 0.62500 0.75000 1.00000
  Hg1 Hg 0.72308 0.11340 0.04311 1.00000
  Hg2 Hg 0.32003 0.54311 0.42971 1.00000
  Hg3 Hg 0.95689 0.38660 0.27692 1.00000
  Hg4 Hg 0.54311 0.22308 0.11340 1.00000
  Hg5 Hg 0.60968 0.72308 0.67997 1.00000
  Hg6 Hg 0.95689 0.57029 0.17997 1.00000
  Hg7 Hg 0.32003 0.77692 0.39032 1.00000
  Hg8 Hg 0.07029 0.89032 0.11340 1.00000
  Hg9 Hg 0.57029 0.95689 0.67997 1.00000
  Hg10 Hg 0.72308 0.60968 0.17997 1.00000
  Hg11 Hg 0.77692 0.45689 0.38660 1.00000
  Hg12 Hg 0.82003 0.92971 0.04311 1.00000
  Hg13 Hg 0.11340 0.72308 0.54311 1.00000
  Hg14 Hg 0.38660 0.42971 0.10968 1.00000
  Hg15 Hg 0.10968 0.92971 0.38660 1.00000
  Hg16 Hg 0.39032 0.11340 0.57029 1.00000
  Hg17 Hg 0.10968 0.17997 0.22308 1.00000
  Hg18 Hg 0.45689 0.67997 0.07029 1.00000
  Hg19 Hg 0.82003 0.89032 0.27692 1.00000
  Hg20 Hg 0.11340 0.39032 0.07029 1.00000
  Hg21 Hg 0.38660 0.95689 0.77692 1.00000
  Hg22 Hg 0.57029 0.61340 0.39032 1.00000
  Hg23 Hg 0.92971 0.82003 0.54311 1.00000
  Hg24 Hg 0.77692 0.32003 0.89032 1.00000
  Hg25 Hg 0.42971 0.38660 0.60968 1.00000
  Hg26 Hg 0.07029 0.17997 0.45689 1.00000
  Hg27 Hg 0.22308 0.67997 0.10968 1.00000
  Hg28 Hg 0.17997 0.10968 0.72308 1.00000
  Hg29 Hg 0.61340 0.04311 0.22308 1.00000
  Hg30 Hg 0.88660 0.60968 0.92971 1.00000
  Hg31 Hg 0.54311 0.32003 0.92971 1.00000
  Hg32 Hg 0.60968 0.88660 0.42971 1.00000
  Hg33 Hg 0.89032 0.82003 0.77692 1.00000
  Hg34 Hg 0.89032 0.07029 0.61340 1.00000
  Hg35 Hg 0.88660 0.27692 0.45689 1.00000
  Hg36 Hg 0.17997 0.07029 0.95689 1.00000
  Hg37 Hg 0.61340 0.57029 0.89032 1.00000
  Hg38 Hg 0.42971 0.04311 0.32003 1.00000
  Hg39 Hg 0.27692 0.39032 0.82003 1.00000
  Hg40 Hg 0.22308 0.54311 0.61340 1.00000
  Hg41 Hg 0.92971 0.10968 0.88660 1.00000
  Hg42 Hg 0.67997 0.22308 0.60968 1.00000
  Hg43 Hg 0.45689 0.77692 0.88660 1.00000
  Hg44 Hg 0.04311 0.42971 0.82003 1.00000
  Hg45 Hg 0.39032 0.27692 0.32003 1.00000
  Hg46 Hg 0.04311 0.61340 0.72308 1.00000
  Hg47 Hg 0.67997 0.45689 0.57029 1.00000
  Hg48 Hg 0.27692 0.88660 0.95689 1.00000
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