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Zn8Cu2Rh

Alexandria ALEX

Alex-ID: agm003519084 · Space group: Cmmm (#65)

Basic Information

Formula
Zn8Cu2Rh
Alex-ID
agm003519084
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
161.12
ų
Cell a
4.1054
Å
Cell b
7.7439
Å
Cell c
6.3778
Å
α angle
52.62
°
β angle
89.99
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn8Cu2Rh
Zn
8.00 · 72.7%
Cu
2.00 · 18.2%
Rh
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-0.1075
eV/atom
Corrected total energy
-27.0796
eV
Raw total energy
-27.0796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_445_spg12

Decomposition

Zn53Rh7 Zn8Cu5 Zn3Rh

Computed at

2022-04-24 20:06:24.942257

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: agm003519084).

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 agm003519084
data_agm003519084
_cell_length_a     4.10543
_cell_length_b     7.74393
_cell_length_c     6.37780
_cell_angle_alpha  52.61990
_cell_angle_beta   89.98570
_cell_angle_gamma  89.97644
_cell_volume       161.12142
_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 0.99995 0.03709 0.26428 1.00000
  Zn2 Zn 0.99995 0.30137 0.73572 1.00000
  Zn3 Zn 0.49972 0.33454 0.00000 1.00000
  Zn4 Zn 0.50000 0.75006 0.49987 1.00000
  Zn5 Zn 0.50000 0.24994 0.50013 1.00000
  Zn6 Zn 0.50028 0.66546 1.00000 1.00000
  Zn7 Zn 0.00005 0.69863 0.26428 1.00000
  Zn8 Zn 0.00005 0.96291 0.73572 1.00000
  Cu1 Cu 1.00000 0.37770 0.24459 1.00000
  Cu2 Cu 0.00000 0.62230 0.75541 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
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