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Zn2Ir5Rh4

Alexandria ALEX

Alex-ID: agm005676384 · Space group: C2/m (#12)

Basic Information

Formula
Zn2Ir5Rh4
Alex-ID
agm005676384
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.40
ų
Cell a
2.7355
Å
Cell b
8.5710
Å
Cell c
8.2029
Å
α angle
77.51
°
β angle
120.04
°
γ angle
108.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Ir5Rh4
Zn
2.00 · 18.2%
Ir
5.00 · 45.5%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-0.0666
eV/atom
Corrected total energy
-76.9995
eV
Raw total energy
-76.9995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_523_spg12

Decomposition

Ir5Rh2 ZnRh

Computed at

2023-06-22 20:51:04.941681

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: agm005676384).

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 agm005676384
data_agm005676384
_cell_length_a     2.73545
_cell_length_b     8.57097
_cell_length_c     8.20292
_cell_angle_alpha  77.50563
_cell_angle_beta   120.03516
_cell_angle_gamma  108.63202
_cell_volume       157.39635
_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 0.31361 0.54501 0.17923 1.00000
  Zn2 Zn 0.68639 0.45499 0.82077 1.00000
  Ir1 Ir 0.77170 0.17958 0.72796 1.00000
  Ir2 Ir 0.22830 0.82042 0.27204 1.00000
  Ir3 Ir 0.94543 0.63730 0.53891 1.00000
  Ir4 Ir 0.50000 0.00000 0.00000 1.00000
  Ir5 Ir 0.05457 0.36270 0.46109 1.00000
  Rh1 Rh 0.14017 0.09366 0.36469 1.00000
  Rh2 Rh 0.41072 0.27423 0.09101 1.00000
  Rh3 Rh 0.85983 0.90634 0.63531 1.00000
  Rh4 Rh 0.58928 0.72577 0.90899 1.00000
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