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BaNi2HgF8

Alexandria ALEX

Alex-ID: agm004910554 · Space group: P-1 (#2)

Basic Information

Formula
BaNi2HgF8
Alex-ID
agm004910554
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
193.05
ų
Cell a
4.5057
Å
Cell b
5.3787
Å
Cell c
8.1256
Å
α angle
83.49
°
β angle
88.43
°
γ angle
80.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNi2HgF8
Ba
1.00 · 8.3%
Ni
2.00 · 16.7%
Hg
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-2.4610
eV/atom
Corrected total energy
-54.7473
eV
Raw total energy
-50.4193
eV

Electronic Structure

Indirect band gap
2.8623
eV
Direct band gap
2.9393
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9851
μB

Additional Information

Prototype ID

ABC2D8_453_spg2

Decomposition

HgF2 BaNi2F6

Computed at

2022-12-22 23:56:08.022436

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: agm004910554).

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 agm004910554
data_agm004910554
_cell_length_a     4.50566
_cell_length_b     5.37869
_cell_length_c     8.12563
_cell_angle_alpha  83.49467
_cell_angle_beta   88.43096
_cell_angle_gamma  80.65505
_cell_volume       193.04838
_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 0.50000 1.00000
  Ni1 Ni 0.51739 0.53788 0.80612 1.00000
  Ni2 Ni 0.48261 0.46212 0.19388 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  F1 F 0.14257 0.72473 0.24363 1.00000
  F2 F 0.59232 0.71586 0.00492 1.00000
  F3 F 0.89490 0.26194 0.19634 1.00000
  F4 F 0.85743 0.27527 0.75637 1.00000
  F5 F 0.40768 0.28414 0.99508 1.00000
  F6 F 0.10510 0.73806 0.80366 1.00000
  F7 F 0.56235 0.73797 0.59250 1.00000
  F8 F 0.43765 0.26203 0.40750 1.00000
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