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ZrBrCl2

Alexandria ALEX

Alex-ID: agm005709094 · Space group: Cmmm (#65)

Basic Information

Formula
ZrBrCl2
Alex-ID
agm005709094
Elements
3
Sites
4
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
138.60
ų
Cell a
3.4837
Å
Cell b
5.3640
Å
Cell c
7.6184
Å
α angle
88.81
°
β angle
76.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBrCl2
Zr
1.00 · 25.0%
Br
1.00 · 25.0%
Cl
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
-1.7986
eV/atom
Corrected total energy
-19.9232
eV
Raw total energy
-19.9232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
1.8267
Total magnetisation
0.0036
μB

Additional Information

Prototype ID

ABC2_8563_spg35

Decomposition

ZrCl3 ZrBr3

Computed at

2023-07-11 21:30:14.304137

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: agm005709094).

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 agm005709094
data_agm005709094
_cell_length_a     3.48375
_cell_length_b     5.36396
_cell_length_c     7.61839
_cell_angle_alpha  88.80747
_cell_angle_beta   76.85594
_cell_angle_gamma  89.99958
_cell_volume       138.60103
_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 0.99996 0.00000 0.99999 1.00000
  Br1 Br 0.00003 0.50000 1.00000 1.00000
  Cl1 Cl 0.37384 0.99263 0.25371 1.00000
  Cl2 Cl 0.62617 0.00738 0.74628 1.00000
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