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ZnRu

Alexandria ALEX

Alex-ID: agm005493699 · Space group: Pnma (#62)

Basic Information

Formula
ZnRu
Alex-ID
agm005493699
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
111.71
ų
Cell a
4.4392
Å
Cell b
4.6309
Å
Cell c
5.4342
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnRu
Zn
4.00 · 50.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1612
eV/atom
Formation energy
0.0664
eV/atom
Corrected total energy
-41.6852
eV
Raw total energy
-41.6852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0337
eV
DOS at Fermi level
7.9199
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB_9_spg198

Decomposition

Zn3Ru Ru

Computed at

2023-03-19 05:10:17.662868

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: agm005493699).

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 agm005493699
data_agm005493699
_cell_length_a     4.43915
_cell_length_b     4.63086
_cell_length_c     5.43424
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       111.71230
_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
  Zn1 Zn 0.25000 0.07638 0.62482 1.00000
  Zn2 Zn 0.75000 0.42362 0.12482 1.00000
  Zn3 Zn 0.25000 0.57638 0.87518 1.00000
  Zn4 Zn 0.75000 0.92362 0.37518 1.00000
  Ru1 Ru 0.25000 0.06158 0.12390 1.00000
  Ru2 Ru 0.75000 0.43842 0.62390 1.00000
  Ru3 Ru 0.25000 0.56158 0.37610 1.00000
  Ru4 Ru 0.75000 0.93842 0.87610 1.00000
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