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ZnPBr2

Alexandria ALEX

Alex-ID: agm002878005 · Space group: I-42d (#122)

Basic Information

Formula
ZnPBr2
Alex-ID
agm002878005
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
186.07
ų
Cell a
7.4418
Å
Cell b
7.4418
Å
Cell c
6.2433
Å
α angle
53.42
°
β angle
53.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnPBr2
P
2.00 · 25.0%
Zn
2.00 · 25.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
1.0704
eV/atom
Formation energy
0.4059
eV/atom
Corrected total energy
-16.8203
eV
Raw total energy
-16.8203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2961
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

P ZnBr2

Computed at

2016-03-10 07:03:39

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: agm002878005).

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 agm002878005
data_agm002878005
_cell_length_a     7.44185
_cell_length_b     7.44185
_cell_length_c     6.24329
_cell_angle_alpha  53.41696
_cell_angle_beta   53.41696
_cell_angle_gamma  90.00000
_cell_volume       186.06860
_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
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.25000 0.75000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.64761 0.12500 0.25000 1.00000
  Br2 Br 0.10239 0.62500 0.25000 1.00000
  Br3 Br 0.37500 0.35239 0.75000 1.00000
  Br4 Br 0.87500 0.89761 0.75000 1.00000
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