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Zn6AgRh5

Alexandria ALEX

Alex-ID: agm063158697 · Space group: Cmmm (#65)

Basic Information

Formula
Zn6AgRh5
Alex-ID
agm063158697
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
169.08
ų
Cell a
6.7975
Å
Cell b
6.7975
Å
Cell c
6.1049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn6AgRh5
Zn
6.00 · 50.0%
Ag
1.00 · 8.3%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3625
eV/atom
Corrected total energy
-51.6279
eV
Raw total energy
-51.6279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
3.6498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Zn6AgRh5

Computed at

2025-01-25 10:50:42

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: agm063158697).

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 agm063158697
data_agm063158697
_cell_length_a     6.79747
_cell_length_b     6.79747
_cell_length_c     6.10492
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.17200
_cell_volume       169.08364
_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 0.67112 0.32888 0.24522 1.00000
  Zn2 Zn 0.67112 0.32888 0.75478 1.00000
  Zn3 Zn 0.00000 0.00000 0.75977 1.00000
  Zn4 Zn 0.00000 0.00000 0.24023 1.00000
  Zn5 Zn 0.32888 0.67112 0.24522 1.00000
  Zn6 Zn 0.32888 0.67112 0.75478 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.83542 0.16458 0.00000 1.00000
  Rh2 Rh 0.16327 0.83673 0.50000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Rh4 Rh 0.83673 0.16327 0.50000 1.00000
  Rh5 Rh 0.16458 0.83542 0.00000 1.00000
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