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Ba2ZnF9

Alexandria ALEX

Alex-ID: agm044809967 · Space group: P1 (#1)

Basic Information

Formula
Ba2ZnF9
Alex-ID
agm044809967
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
197.31
ų
Cell a
5.3396
Å
Cell b
7.1382
Å
Cell c
6.9706
Å
α angle
67.27
°
β angle
73.98
°
γ angle
53.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ZnF9
Ba
2.00 · 16.7%
Zn
1.00 · 8.3%
F
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-2.8110
eV/atom
Corrected total energy
-51.6409
eV
Raw total energy
-51.6409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0727
eV
DOS at Fermi level
5.1330
Total magnetisation
1.0592
μB

Additional Information

Prototype ID

AB2C9_517_spg1

Decomposition

BaZn2F7 BaF6 BaF2

Computed at

2025-05-23 13:54:03

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: agm044809967).

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 agm044809967
data_agm044809967
_cell_length_a     5.33958
_cell_length_b     7.13819
_cell_length_c     6.97062
_cell_angle_alpha  67.27435
_cell_angle_beta   73.97626
_cell_angle_gamma  53.78465
_cell_volume       197.30557
_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 0.94572 0.34770 0.17566 1.00000
  Ba2 Ba 0.96470 0.69802 0.54560 1.00000
  Zn1 Zn 0.10978 0.95216 0.86081 1.00000
  F1 F 0.60987 0.15011 0.81920 1.00000
  F2 F 0.39372 0.35152 0.31401 1.00000
  F3 F 0.60903 0.65122 0.39048 1.00000
  F4 F 0.00895 0.27806 0.80800 1.00000
  F5 F 0.17433 0.98324 0.55628 1.00000
  F6 F 0.52247 0.23162 0.57656 1.00000
  F7 F 0.56703 0.74076 0.88800 1.00000
  F8 F 0.97936 0.95712 0.15476 1.00000
  F9 F 0.11504 0.65847 0.91064 1.00000
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