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Zr(BrCl3)2

Alexandria ALEX

Alex-ID: agm005685074 · Space group: C2/c (#15)

Basic Information

Formula
Zr(BrCl3)2
Alex-ID
agm005685074
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
701.36
ų
Cell a
7.1241
Å
Cell b
10.3057
Å
Cell c
10.3057
Å
α angle
78.38
°
β angle
75.49
°
γ angle
75.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(BrCl3)2
Zr
2.00 · 11.1%
Br
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-1.3768
eV/atom
Corrected total energy
-63.6167
eV
Raw total energy
-63.6167
eV

Electronic Structure

Indirect band gap
2.2314
eV
Direct band gap
2.2856
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2059_spg15

Decomposition

BrCl ZrCl4

Computed at

2023-07-06 19:27:35.855661

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: agm005685074).

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 agm005685074
data_agm005685074
_cell_length_a     7.12415
_cell_length_b     10.30566
_cell_length_c     10.30566
_cell_angle_alpha  78.37887
_cell_angle_beta   75.49457
_cell_angle_gamma  75.49457
_cell_volume       701.35524
_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
  Zr1 Zr 0.25000 0.08151 0.91849 1.00000
  Zr2 Zr 0.75000 0.91849 0.08151 1.00000
  Br1 Br 0.99939 0.63963 0.63983 1.00000
  Br2 Br 0.50061 0.36017 0.36037 1.00000
  Br3 Br 0.00061 0.36037 0.36017 1.00000
  Br4 Br 0.49939 0.63983 0.63963 1.00000
  Cl1 Cl 0.24895 0.76294 0.51649 1.00000
  Cl2 Cl 0.25105 0.48351 0.23706 1.00000
  Cl3 Cl 0.75105 0.23706 0.48351 1.00000
  Cl4 Cl 0.74895 0.51649 0.76294 1.00000
  Cl5 Cl 0.76247 0.91333 0.30760 1.00000
  Cl6 Cl 0.73753 0.69240 0.08667 1.00000
  Cl7 Cl 0.23753 0.08667 0.69240 1.00000
  Cl8 Cl 0.26247 0.30760 0.91333 1.00000
  Cl9 Cl 0.12753 0.84912 0.98648 1.00000
  Cl10 Cl 0.37247 0.01352 0.15088 1.00000
  Cl11 Cl 0.87247 0.15088 0.01352 1.00000
  Cl12 Cl 0.62753 0.98648 0.84912 1.00000
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