Navigation

HEAS Data Platform · Materials Science Database

ZnCr2Br

Alexandria ALEX

Alex-ID: agm002820135 · Space group: I-42d (#122)

Basic Information

Formula
ZnCr2Br
Alex-ID
agm002820135
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
178.17
ų
Cell a
4.4979
Å
Cell b
4.4979
Å
Cell c
9.3633
Å
α angle
76.10
°
β angle
76.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCr2Br
Cr
4.00 · 50.0%
Zn
2.00 · 25.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0741
eV/atom
Formation energy
0.7418
eV/atom
Corrected total energy
-38.4611
eV
Raw total energy
-38.4611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5732
Total magnetisation
18.0118
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Zn Cr ZnBr2

Computed at

2017-01-17 16:50:35

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: agm002820135).

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 agm002820135
data_agm002820135
_cell_length_a     4.49788
_cell_length_b     4.49788
_cell_length_c     9.36334
_cell_angle_alpha  76.10249
_cell_angle_beta   76.10249
_cell_angle_gamma  90.00000
_cell_volume       178.16660
_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
  Cr1 Cr 0.61623 0.12500 0.25000 1.00000
  Cr2 Cr 0.13377 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.38377 0.75000 1.00000
  Cr4 Cr 0.87500 0.86623 0.75000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.75000 0.25000 0.50000 1.00000
Get direct link