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Zr4IrRh5

Alexandria ALEX

Alex-ID: agm006129207 · Space group: C2/m (#12)

Basic Information

Formula
Zr4IrRh5
Alex-ID
agm006129207
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.13
ų
Cell a
4.3288
Å
Cell b
5.6646
Å
Cell c
7.9014
Å
α angle
112.39
°
β angle
105.89
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4IrRh5
Zr
4.00 · 40.0%
Ir
1.00 · 10.0%
Rh
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.7998
eV/atom
Corrected total energy
-87.8092
eV
Raw total energy
-87.8092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
4.4697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_216_spg12

Decomposition

ZrIr Zr3Rh5

Computed at

2023-10-19 17:33:04

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: agm006129207).

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 agm006129207
data_agm006129207
_cell_length_a     4.32883
_cell_length_b     5.66458
_cell_length_c     7.90142
_cell_angle_alpha  112.38735
_cell_angle_beta   105.88653
_cell_angle_gamma  89.97654
_cell_volume       171.12646
_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 0.69615 0.26809 0.39223 1.00000
  Zr2 Zr 0.08140 0.82307 0.16264 1.00000
  Zr3 Zr 0.30385 0.73191 0.60777 1.00000
  Zr4 Zr 0.91860 0.17693 0.83736 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.29541 0.20906 0.59080 1.00000
  Rh2 Rh 0.11401 0.37914 0.22797 1.00000
  Rh3 Rh 0.88599 0.62086 0.77203 1.00000
  Rh4 Rh 0.50000 0.50000 0.00000 1.00000
  Rh5 Rh 0.70459 0.79094 0.40920 1.00000
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