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ZrBr3Cl

Alexandria ALEX

Alex-ID: agm005752916 · Space group: Imma (#74)

Basic Information

Formula
ZrBr3Cl
Alex-ID
agm005752916
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
369.81
ų
Cell a
7.9233
Å
Cell b
7.9233
Å
Cell c
7.9233
Å
α angle
107.55
°
β angle
100.51
°
γ angle
121.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBr3Cl
Zr
2.00 · 20.0%
Br
6.00 · 60.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-1.5215
eV/atom
Corrected total energy
-44.8559
eV
Raw total energy
-44.8559
eV

Electronic Structure

Indirect band gap
1.2822
eV
Direct band gap
1.2937
eV
DOS at Fermi level
-0.0020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6482_spg12

Decomposition

ZrBr4 ZrCl4

Computed at

2023-07-03 08:55:20.347744

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: agm005752916).

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 agm005752916
data_agm005752916
_cell_length_a     7.92334
_cell_length_b     7.92334
_cell_length_c     7.92334
_cell_angle_alpha  107.55223
_cell_angle_beta   100.50844
_cell_angle_gamma  121.06731
_cell_volume       369.80918
_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 0.46804 0.46849 0.49955 1.00000
  Zr2 Zr 0.96894 0.96849 0.50045 1.00000
  Br1 Br 0.96623 0.69628 0.22628 1.00000
  Br2 Br 0.96623 0.23995 0.76995 1.00000
  Br3 Br 0.47000 0.19628 0.23005 1.00000
  Br4 Br 0.03009 0.21928 0.31081 1.00000
  Br5 Br 0.47000 0.73995 0.77372 1.00000
  Br6 Br 0.90847 0.71928 0.68919 1.00000
  Cl1 Cl 0.55117 0.71770 0.33347 1.00000
  Cl2 Cl 0.38424 0.21770 0.66653 1.00000
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