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ZnAgHRu2

Alexandria ALEX

Alex-ID: agm007263471 · Space group: Cmcm (#63)

Basic Information

Formula
ZnAgHRu2
Alex-ID
agm007263471
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
131.11
ų
Cell a
4.4715
Å
Cell b
4.4715
Å
Cell c
7.5121
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnAgHRu2
Zn
2.00 · 20.0%
Ag
2.00 · 20.0%
H
2.00 · 20.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3980
eV/atom
Formation energy
0.3343
eV/atom
Corrected total energy
-48.4987
eV
Raw total energy
-48.4987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
10.3029
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABCD2_122_spg63

Decomposition

Zn3Ru Zn2H4Ru Ru Ag

Computed at

2024-07-02 11:40:04.649176

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: agm007263471).

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 agm007263471
data_agm007263471
_cell_length_a     4.47146
_cell_length_b     4.47146
_cell_length_c     7.51208
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.19999
_cell_volume       131.10951
_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 0.59830 0.40170 0.75000 1.00000
  Zn2 Zn 0.40170 0.59830 0.25000 1.00000
  Ag1 Ag 0.93921 0.06079 0.75000 1.00000
  Ag2 Ag 0.06079 0.93921 0.25000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.27603 0.72397 0.92602 1.00000
  Ru2 Ru 0.72397 0.27603 0.07398 1.00000
  Ru3 Ru 0.27603 0.72397 0.57398 1.00000
  Ru4 Ru 0.72397 0.27603 0.42602 1.00000
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