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ZnInBr3

Alexandria ALEX

Alex-ID: agm005723036 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
ZnInBr3
Alex-ID
agm005723036
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
756.00
ų
Cell a
12.0812
Å
Cell b
6.4272
Å
Cell c
9.7531
Å
α angle
90.00
°
β angle
93.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnInBr3
Zn
4.00 · 20.0%
In
4.00 · 20.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.7797
eV/atom
Corrected total energy
-51.8596
eV
Raw total energy
-51.8596
eV

Electronic Structure

Indirect band gap
3.2548
eV
Direct band gap
3.3227
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_9025_spg14

Decomposition

InBr ZnBr2

Computed at

2023-07-06 14:08:36.787630

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: agm005723036).

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 agm005723036
data_agm005723036
_cell_length_a     12.08115
_cell_length_b     6.42717
_cell_length_c     9.75307
_cell_angle_alpha  90.00000
_cell_angle_beta   93.36212
_cell_angle_gamma  90.00002
_cell_volume       755.99938
_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
  Zn1 Zn 0.29143 0.84809 0.13180 1.00000
  Zn2 Zn 0.20857 0.34809 0.36820 1.00000
  Zn3 Zn 0.70857 0.15191 0.86820 1.00000
  Zn4 Zn 0.79143 0.65191 0.63180 1.00000
  In1 In 0.92899 0.77799 0.29041 1.00000
  In2 In 0.57101 0.27799 0.20959 1.00000
  In3 In 0.07101 0.22201 0.70959 1.00000
  In4 In 0.42899 0.72201 0.79041 1.00000
  Br1 Br 0.98595 0.74010 0.61908 1.00000
  Br2 Br 0.51405 0.24010 0.88092 1.00000
  Br3 Br 0.01405 0.25990 0.38092 1.00000
  Br4 Br 0.48595 0.75990 0.11908 1.00000
  Br5 Br 0.71693 0.76214 0.84901 1.00000
  Br6 Br 0.78307 0.26214 0.65099 1.00000
  Br7 Br 0.28307 0.23786 0.15099 1.00000
  Br8 Br 0.21693 0.73786 0.34901 1.00000
  Br9 Br 0.69209 0.73914 0.42077 1.00000
  Br10 Br 0.80791 0.23914 0.07923 1.00000
  Br11 Br 0.30791 0.26086 0.57923 1.00000
  Br12 Br 0.19209 0.76086 0.92077 1.00000
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