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Zn2Ru2Br

Alexandria ALEX

Alex-ID: agm002950643 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn2Ru2Br
Alex-ID
agm002950643
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
96.11
ų
Cell a
3.5563
Å
Cell b
3.5563
Å
Cell c
8.0048
Å
α angle
77.17
°
β angle
77.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Ru2Br
Ru
2.00 · 40.0%
Zn
2.00 · 40.0%
Br
1.00 · 20.0%

Energy & Stability

Energy above hull
0.7486
eV/atom
Formation energy
0.4259
eV/atom
Corrected total energy
-20.6516
eV
Raw total energy
-20.6516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3930
Total magnetisation
0.7179
μB

Additional Information

Prototype ID

AB2C2_12_spg139

Decomposition

Zn3Ru Ru ZnBr2

Computed at

2016-12-02 13:22:52

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: agm002950643).

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 agm002950643
data_agm002950643
_cell_length_a     3.55631
_cell_length_b     3.55631
_cell_length_c     8.00482
_cell_angle_alpha  77.16550
_cell_angle_beta   77.16550
_cell_angle_gamma  90.00000
_cell_volume       96.11453
_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
  Ru1 Ru 0.75000 0.25000 0.50000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  Zn1 Zn 0.38147 0.38147 0.23705 1.00000
  Zn2 Zn 0.61853 0.61853 0.76295 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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