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ZnRuCl2

Alexandria ALEX

Alex-ID: agm002814751 · Space group: I-42d (#122)

Basic Information

Formula
ZnRuCl2
Alex-ID
agm002814751
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
228.15
ų
Cell a
6.6656
Å
Cell b
6.6656
Å
Cell c
6.9701
Å
α angle
61.43
°
β angle
61.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnRuCl2
Ru
2.00 · 25.0%
Zn
2.00 · 25.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
1.1907
eV/atom
Formation energy
0.0319
eV/atom
Corrected total energy
-25.8682
eV
Raw total energy
-25.8682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0432
eV
DOS at Fermi level
3.9711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Ru ZnCl2

Computed at

2016-02-29 14:33:26

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: agm002814751).

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 agm002814751
data_agm002814751
_cell_length_a     6.66561
_cell_length_b     6.66561
_cell_length_c     6.97010
_cell_angle_alpha  61.43488
_cell_angle_beta   61.43488
_cell_angle_gamma  90.00000
_cell_volume       228.14543
_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 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.74508 0.12500 0.25000 1.00000
  Cl2 Cl 0.00492 0.62500 0.25000 1.00000
  Cl3 Cl 0.37500 0.25492 0.75000 1.00000
  Cl4 Cl 0.87500 0.99508 0.75000 1.00000
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