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Zn2Ir5Rh12

Alexandria ALEX

Alex-ID: agm005683692 · Space group: C2/m (#12)

Basic Information

Formula
Zn2Ir5Rh12
Alex-ID
agm005683692
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.90
ų
Cell a
4.7421
Å
Cell b
7.3078
Å
Cell c
9.1690
Å
α angle
113.48
°
β angle
93.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Ir5Rh12
Zn
2.00 · 10.5%
Ir
5.00 · 26.3%
Rh
12.00 · 63.2%

Energy & Stability

Energy above hull
0.3774
eV/atom
Formation energy
0.2770
eV/atom
Corrected total energy
-129.8152
eV
Raw total energy
-129.8152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.2972
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B5C12_431_spg12

Decomposition

Ir3Rh4 Ir2Rh5 ZnRh

Computed at

2023-06-26 16:24:20.841018

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: agm005683692).

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 agm005683692
data_agm005683692
_cell_length_a     4.74214
_cell_length_b     7.30780
_cell_length_c     9.16903
_cell_angle_alpha  113.48473
_cell_angle_beta   93.15791
_cell_angle_gamma  90.00000
_cell_volume       290.90263
_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 0.00000 0.68493 1.00000 1.00000
  Zn2 Zn 1.00000 0.31507 0.00000 1.00000
  Ir1 Ir 0.56716 0.27655 0.55311 1.00000
  Ir2 Ir 0.07044 0.34844 0.69688 1.00000
  Ir3 Ir 0.50000 0.00000 0.00000 1.00000
  Ir4 Ir 0.92956 0.65156 0.30312 1.00000
  Ir5 Ir 0.43284 0.72345 0.44689 1.00000
  Rh1 Rh 0.02296 0.07383 0.14767 1.00000
  Rh2 Rh 0.84378 0.97789 0.59621 1.00000
  Rh3 Rh 0.84378 0.61832 0.59621 1.00000
  Rh4 Rh 0.37624 0.05899 0.73282 1.00000
  Rh5 Rh 0.37624 0.67383 0.73282 1.00000
  Rh6 Rh 0.57754 0.43229 0.86457 1.00000
  Rh7 Rh 0.42246 0.56771 0.13543 1.00000
  Rh8 Rh 0.62376 0.94101 0.26718 1.00000
  Rh9 Rh 0.62376 0.32617 0.26718 1.00000
  Rh10 Rh 0.15622 0.02211 0.40379 1.00000
  Rh11 Rh 0.15622 0.38168 0.40379 1.00000
  Rh12 Rh 0.97704 0.92617 0.85233 1.00000
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