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ZrGaBr5

Alexandria ALEX

Alex-ID: agm005752745 · Space group: C2/c (#15)

Basic Information

Formula
ZrGaBr5
Alex-ID
agm005752745
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
596.95
ų
Cell a
8.9226
Å
Cell b
8.9226
Å
Cell c
10.1848
Å
α angle
70.44
°
β angle
70.44
°
γ angle
52.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrGaBr5
Zr
2.00 · 14.3%
Ga
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-1.1112
eV/atom
Corrected total energy
-55.4410
eV
Raw total energy
-55.4410
eV

Electronic Structure

Indirect band gap
1.9237
eV
Direct band gap
1.9428
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_414_spg15

Decomposition

Zr(GaBr3)2 ZrBr4

Computed at

2023-07-14 06:07:05.585938

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: agm005752745).

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 agm005752745
data_agm005752745
_cell_length_a     8.92258
_cell_length_b     8.92258
_cell_length_c     10.18483
_cell_angle_alpha  70.44087
_cell_angle_beta   70.44087
_cell_angle_gamma  52.52104
_cell_volume       596.94592
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.40278 0.59722 0.75000 1.00000
  Ga2 Ga 0.59722 0.40278 0.25000 1.00000
  Br1 Br 0.34364 0.90349 0.86222 1.00000
  Br2 Br 0.34400 0.90187 0.49299 1.00000
  Br3 Br 0.90349 0.34365 0.36222 1.00000
  Br4 Br 0.86414 0.13586 0.75000 1.00000
  Br5 Br 0.09813 0.65600 0.00701 1.00000
  Br6 Br 0.90187 0.34400 0.99299 1.00000
  Br7 Br 0.13586 0.86414 0.25000 1.00000
  Br8 Br 0.09651 0.65635 0.63778 1.00000
  Br9 Br 0.65600 0.09813 0.50701 1.00000
  Br10 Br 0.65635 0.09651 0.13778 1.00000
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