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Zr2Br2Cl

Alexandria ALEX

Alex-ID: agm005877221 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Br2Cl
Alex-ID
agm005877221
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.59
ų
Cell a
3.4993
Å
Cell b
8.4241
Å
Cell c
10.1541
Å
α angle
97.00
°
β angle
99.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Br2Cl
Zr
4.00 · 40.0%
Br
4.00 · 40.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1864
eV/atom
Formation energy
-1.2114
eV/atom
Corrected total energy
-55.5061
eV
Raw total energy
-55.5061
eV

Electronic Structure

Indirect band gap
0.2126
eV
Direct band gap
0.2198
eV
DOS at Fermi level
0.7969
Total magnetisation
1.9927
μB

Additional Information

Prototype ID

AB2C2_2587_spg12

Decomposition

ZrBr2 ZrCl

Computed at

2023-08-03 13:44:13.599417

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: agm005877221).

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 agm005877221
data_agm005877221
_cell_length_a     3.49933
_cell_length_b     8.42407
_cell_length_c     10.15406
_cell_angle_alpha  96.99799
_cell_angle_beta   99.92231
_cell_angle_gamma  90.00000
_cell_volume       292.58643
_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 0.18788 0.92955 0.37575 1.00000
  Zr2 Zr 0.81212 0.07045 0.62425 1.00000
  Zr3 Zr 0.29973 0.71742 0.59946 1.00000
  Zr4 Zr 0.70027 0.28258 0.40054 1.00000
  Br1 Br 0.09934 0.16725 0.19867 1.00000
  Br2 Br 0.90066 0.83275 0.80133 1.00000
  Br3 Br 0.40749 0.20991 0.81498 1.00000
  Br4 Br 0.59251 0.79009 0.18502 1.00000
  Cl1 Cl 0.18383 0.52490 0.36767 1.00000
  Cl2 Cl 0.81617 0.47510 0.63233 1.00000
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