Navigation

HEAS Data Platform · Materials Science Database

BaZn2HgF8

Alexandria ALEX

Alex-ID: agm004875642 · Space group: R32 (#155)

Basic Information

Formula
BaZn2HgF8
Alex-ID
agm004875642
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
192.29
ų
Cell a
5.3374
Å
Cell b
5.3374
Å
Cell c
8.3811
Å
α angle
71.43
°
β angle
71.43
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZn2HgF8
Ba
1.00 · 8.3%
Zn
2.00 · 16.7%
Hg
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1248
eV/atom
Formation energy
-2.6681
eV/atom
Corrected total energy
-48.2219
eV
Raw total energy
-48.2219
eV

Electronic Structure

Indirect band gap
2.7568
eV
Direct band gap
2.8641
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

HgF2 BaZn2F6

Computed at

2022-12-23 04:08:57.158533

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: agm004875642).

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 agm004875642
data_agm004875642
_cell_length_a     5.33735
_cell_length_b     5.33735
_cell_length_c     8.38112
_cell_angle_alpha  71.43288
_cell_angle_beta   71.43288
_cell_angle_gamma  60.00000
_cell_volume       192.28557
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.75351 0.75351 0.73948 1.00000
  Zn2 Zn 0.24649 0.24649 0.26052 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  F1 F 0.67113 0.67113 0.98660 1.00000
  F2 F 0.32887 0.32887 0.01340 1.00000
  F3 F 0.59231 0.21150 0.30931 1.00000
  F4 F 0.78850 0.40769 0.69069 1.00000
  F5 F 0.11312 0.78850 0.69069 1.00000
  F6 F 0.21150 0.88688 0.30931 1.00000
  F7 F 0.88688 0.59231 0.30931 1.00000
  F8 F 0.40769 0.11312 0.69069 1.00000
Get direct link