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Zr3Cu5Rh

Alexandria ALEX

Alex-ID: agm072820165 · Space group: P1 (#1)

Basic Information

Formula
Zr3Cu5Rh
Alex-ID
agm072820165
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
141.18
ų
Cell a
4.9334
Å
Cell b
5.1685
Å
Cell c
6.5131
Å
α angle
105.60
°
β angle
83.59
°
γ angle
118.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Cu5Rh
Zr
3.00 · 33.3%
Cu
5.00 · 55.6%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1237
eV/atom
Formation energy
-0.1522
eV/atom
Corrected total energy
-55.1657
eV
Raw total energy
-55.1657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
7.3282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1264_spg8

Decomposition

Zr3Cu8 Zr2CuRh ZrRh

Computed at

2024-09-24 05:14:12.483067

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: agm072820165).

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 agm072820165
data_agm072820165
_cell_length_a     4.93343
_cell_length_b     5.16852
_cell_length_c     6.51314
_cell_angle_alpha  105.60243
_cell_angle_beta   83.58795
_cell_angle_gamma  118.02246
_cell_volume       141.18216
_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
  Zr1 Zr 0.33567 0.52441 0.56663 1.00000
  Zr2 Zr 0.38860 0.71804 0.07213 1.00000
  Zr3 Zr 0.98754 0.81798 0.44878 1.00000
  Cu1 Cu 0.61902 0.34293 0.16302 1.00000
  Cu2 Cu 0.84933 0.13726 0.81786 1.00000
  Cu3 Cu 0.03242 0.14132 0.16238 1.00000
  Cu4 Cu 0.65917 0.15017 0.47083 1.00000
  Cu5 Cu 0.34669 0.12390 0.81370 1.00000
  Rh1 Rh 0.84819 0.63219 0.82901 1.00000
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