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HEAS Data Platform · Materials Science Database

Zn5(BrF4)3

Alexandria ALEX

Alex-ID: agm001817954 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Zn5(BrF4)3
Alex-ID
agm001817954
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,327.76
ų
Cell a
11.9926
Å
Cell b
11.9926
Å
Cell c
11.9926
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5(BrF4)3
Br
12.00 · 15.0%
Zn
20.00 · 25.0%
F
48.00 · 60.0%

Energy & Stability

Energy above hull
0.3239
eV/atom
Formation energy
-1.8035
eV/atom
Corrected total energy
-258.1086
eV
Raw total energy
-258.1086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
46.6528
Total magnetisation
20.0206
μB

Additional Information

Prototype ID

A3B5C12_43_spg230

Decomposition

BrF3 Br ZnF2

Computed at

2021-07-23 05:23:44.566838

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: agm001817954).

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 agm001817954
data_agm001817954
_cell_length_a     11.99262
_cell_length_b     11.99262
_cell_length_c     11.99262
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1327.76206
_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
  Br1 Br 0.75000 0.37500 0.12500 1.00000
  Br2 Br 0.87500 0.75000 0.12500 1.00000
  Br3 Br 0.37500 0.75000 0.62500 1.00000
  Br4 Br 0.25000 0.12500 0.37500 1.00000
  Br5 Br 0.87500 0.12500 0.25000 1.00000
  Br6 Br 0.37500 0.62500 0.25000 1.00000
  Br7 Br 0.62500 0.37500 0.75000 1.00000
  Br8 Br 0.12500 0.87500 0.75000 1.00000
  Br9 Br 0.75000 0.87500 0.62500 1.00000
  Br10 Br 0.62500 0.25000 0.37500 1.00000
  Br11 Br 0.12500 0.25000 0.87500 1.00000
  Br12 Br 0.25000 0.62500 0.87500 1.00000
  Zn1 Zn 0.12500 0.37500 0.25000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Zn4 Zn 0.37500 0.25000 0.12500 1.00000
  Zn5 Zn 0.50000 0.00000 0.50000 1.00000
  Zn6 Zn 0.50000 0.50000 0.00000 1.00000
  Zn7 Zn 0.12500 0.75000 0.37500 1.00000
  Zn8 Zn 0.75000 0.12500 0.87500 1.00000
  Zn9 Zn 0.75000 0.62500 0.37500 1.00000
  Zn10 Zn 0.37500 0.12500 0.75000 1.00000
  Zn11 Zn 0.62500 0.87500 0.25000 1.00000
  Zn12 Zn 0.50000 0.50000 0.50000 1.00000
  Zn13 Zn 0.50000 0.00000 0.00000 1.00000
  Zn14 Zn 0.00000 0.00000 0.50000 1.00000
  Zn15 Zn 0.25000 0.37500 0.62500 1.00000
  Zn16 Zn 0.25000 0.87500 0.12500 1.00000
  Zn17 Zn 0.00000 0.50000 0.50000 1.00000
  Zn18 Zn 0.87500 0.25000 0.62500 1.00000
  Zn19 Zn 0.62500 0.75000 0.87500 1.00000
  Zn20 Zn 0.87500 0.62500 0.75000 1.00000
  F1 F 0.66913 0.10875 0.98907 1.00000
  F2 F 0.31994 0.48907 0.38032 1.00000
  F3 F 0.01093 0.39125 0.33087 1.00000
  F4 F 0.48907 0.16913 0.10875 1.00000
  F5 F 0.56038 0.66913 0.68006 1.00000
  F6 F 0.01093 0.61968 0.18006 1.00000
  F7 F 0.31994 0.83087 0.43962 1.00000
  F8 F 0.11968 0.93962 0.10875 1.00000
  F9 F 0.61968 0.01093 0.68006 1.00000
  F10 F 0.66913 0.56038 0.18006 1.00000
  F11 F 0.83087 0.51093 0.39125 1.00000
  F12 F 0.81994 0.88032 0.98907 1.00000
  F13 F 0.10875 0.66913 0.48907 1.00000
  F14 F 0.39125 0.38032 0.06038 1.00000
  F15 F 0.06038 0.88032 0.39125 1.00000
  F16 F 0.43962 0.10875 0.61968 1.00000
  F17 F 0.06038 0.18006 0.16913 1.00000
  F18 F 0.51093 0.68006 0.11968 1.00000
  F19 F 0.81994 0.93962 0.33087 1.00000
  F20 F 0.10875 0.43962 0.11968 1.00000
  F21 F 0.39125 0.01093 0.83087 1.00000
  F22 F 0.61968 0.60875 0.43962 1.00000
  F23 F 0.88032 0.81994 0.48907 1.00000
  F24 F 0.83087 0.31994 0.93962 1.00000
  F25 F 0.38032 0.39125 0.56038 1.00000
  F26 F 0.11968 0.18006 0.51093 1.00000
  F27 F 0.16913 0.68006 0.06038 1.00000
  F28 F 0.18006 0.06038 0.66913 1.00000
  F29 F 0.60875 0.98907 0.16913 1.00000
  F30 F 0.89125 0.56038 0.88032 1.00000
  F31 F 0.48907 0.31994 0.88032 1.00000
  F32 F 0.56038 0.89125 0.38032 1.00000
  F33 F 0.93962 0.81994 0.83087 1.00000
  F34 F 0.93962 0.11968 0.60875 1.00000
  F35 F 0.89125 0.33087 0.51093 1.00000
  F36 F 0.18006 0.11968 0.01093 1.00000
  F37 F 0.60875 0.61968 0.93962 1.00000
  F38 F 0.38032 0.98907 0.31994 1.00000
  F39 F 0.33087 0.43962 0.81994 1.00000
  F40 F 0.16913 0.48907 0.60875 1.00000
  F41 F 0.88032 0.06038 0.89125 1.00000
  F42 F 0.68006 0.16913 0.56038 1.00000
  F43 F 0.51093 0.83087 0.89125 1.00000
  F44 F 0.98907 0.38032 0.81994 1.00000
  F45 F 0.43962 0.33087 0.31994 1.00000
  F46 F 0.98907 0.60875 0.66913 1.00000
  F47 F 0.68006 0.51093 0.61968 1.00000
  F48 F 0.33087 0.89125 0.01093 1.00000
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