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ZrZn5Rh6

Alexandria ALEX

Alex-ID: agm014239157 · Space group: Immm (#71)

Basic Information

Formula
ZrZn5Rh6
Alex-ID
agm014239157
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
173.29
ų
Cell a
7.4966
Å
Cell b
7.4966
Å
Cell c
7.4966
Å
α angle
146.35
°
β angle
131.47
°
γ angle
60.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrZn5Rh6
Zr
1.00 · 8.3%
Zn
5.00 · 41.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.5358
eV/atom
Corrected total energy
-65.4777
eV
Raw total energy
-65.4777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
5.7812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

ZrZn5Rh6

Computed at

2024-11-03 07:12:50.689823

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: agm014239157).

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 agm014239157
data_agm014239157
_cell_length_a     7.49660
_cell_length_b     7.49660
_cell_length_c     7.49660
_cell_angle_alpha  146.34937
_cell_angle_beta   131.47125
_cell_angle_gamma  60.35161
_cell_volume       173.29184
_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 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.66256 0.16256 0.50000 1.00000
  Zn2 Zn 0.82969 0.82969 0.00000 1.00000
  Zn3 Zn 0.00000 0.50000 0.50000 1.00000
  Zn4 Zn 0.17031 0.17031 0.00000 1.00000
  Zn5 Zn 0.33744 0.83744 0.50000 1.00000
  Rh1 Rh 0.58800 0.33037 0.25762 1.00000
  Rh2 Rh 0.07275 0.33037 0.74238 1.00000
  Rh3 Rh 0.76478 0.00000 0.76478 1.00000
  Rh4 Rh 0.23522 0.00000 0.23522 1.00000
  Rh5 Rh 0.92725 0.66963 0.25762 1.00000
  Rh6 Rh 0.41200 0.66963 0.74238 1.00000
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