Navigation

HEAS Data Platform · Materials Science Database

Zr2InBr8

Alexandria ALEX

Alex-ID: agm005995430 · Space group: P-3m1 (#164)

Basic Information

Formula
Zr2InBr8
Alex-ID
agm005995430
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
440.36
ų
Cell a
5.4148
Å
Cell b
9.6897
Å
Cell c
9.6914
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2InBr8
Zr
2.00 · 18.2%
In
1.00 · 9.1%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1607
eV/atom
Formation energy
-1.0976
eV/atom
Corrected total energy
-45.3230
eV
Raw total energy
-45.3230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.9670
Total magnetisation
1.0357
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

ZrBr3 Zr(InBr3)2 ZrBr4

Computed at

2023-09-25 00:50:13

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: agm005995430).

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 agm005995430
data_agm005995430
_cell_length_a     5.41480
_cell_length_b     9.68967
_cell_length_c     9.69137
_cell_angle_alpha  120.00092
_cell_angle_beta   90.00433
_cell_angle_gamma  90.00358
_cell_volume       440.35529
_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 0.24530 0.33335 0.66669 1.00000
  Zr2 Zr 0.75470 0.66665 0.33329 1.00000
  In1 In 0.00000 0.00000 0.99999 1.00000
  Br1 Br 0.24787 0.66665 0.33328 1.00000
  Br2 Br 0.75213 0.33335 0.66669 1.00000
  Br3 Br 0.73879 0.81780 0.18031 1.00000
  Br4 Br 0.26114 0.18035 0.36257 1.00000
  Br5 Br 0.26126 0.63753 0.81782 1.00000
  Br6 Br 0.26121 0.18221 0.81968 1.00000
  Br7 Br 0.73886 0.81964 0.63740 1.00000
  Br8 Br 0.73874 0.36247 0.18218 1.00000
Get direct link