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BaZnI4

Alexandria ALEX

Alex-ID: agm005793054 · Space group: I4_1/amd (#141)

Basic Information

Formula
BaZnI4
Alex-ID
agm005793054
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
580.67
ų
Cell a
9.1700
Å
Cell b
9.1695
Å
Cell c
9.1686
Å
α angle
75.12
°
β angle
75.11
°
γ angle
119.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZnI4
Ba
2.00 · 16.7%
Zn
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-1.1611
eV/atom
Corrected total energy
-32.7360
eV
Raw total energy
-32.7360
eV

Electronic Structure

Indirect band gap
2.6522
eV
Direct band gap
2.6522
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_19_spg141

Decomposition

ZnI2 BaI2

Computed at

2023-08-05 05:08:06.460458

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: agm005793054).

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 agm005793054
data_agm005793054
_cell_length_a     9.16995
_cell_length_b     9.16950
_cell_length_c     9.16857
_cell_angle_alpha  75.11537
_cell_angle_beta   75.11361
_cell_angle_gamma  119.09920
_cell_volume       580.66882
_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
  Ba1 Ba 0.87500 0.62499 0.25001 1.00000
  Ba2 Ba 0.12500 0.37499 0.74999 1.00000
  Zn1 Zn 0.62498 0.87499 0.75002 1.00000
  Zn2 Zn 0.37502 0.12500 0.24997 1.00000
  I1 I 0.26158 0.69311 0.93153 1.00000
  I2 I 0.62462 0.69312 0.56847 1.00000
  I3 I 0.19312 0.12465 0.06848 1.00000
  I4 I 0.73842 0.30688 0.06847 1.00000
  I5 I 0.19307 0.76158 0.43155 1.00000
  I6 I 0.80688 0.87534 0.93152 1.00000
  I7 I 0.37538 0.30686 0.43153 1.00000
  I8 I 0.80693 0.23840 0.56845 1.00000
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