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Mo(IrRh2)2

Alexandria ALEX

Alex-ID: agm005877784 · Space group: P4/mmm (#123)

Basic Information

Formula
Mo(IrRh2)2
Alex-ID
agm005877784
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
111.77
ų
Cell a
4.4965
Å
Cell b
4.4975
Å
Cell c
7.1270
Å
α angle
129.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo(IrRh2)2
Mo
1.00 · 14.3%
Ir
2.00 · 28.6%
Rh
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4433
eV/atom
Formation energy
0.2608
eV/atom
Corrected total energy
-56.1336
eV
Raw total energy
-56.1336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
9.9059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_114_spg123

Decomposition

IrRh6 MoRh8 MoIr3

Computed at

2023-10-13 20:13:14

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: agm005877784).

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 agm005877784
data_agm005877784
_cell_length_a     4.49654
_cell_length_b     4.49755
_cell_length_c     7.12698
_cell_angle_alpha  129.15399
_cell_angle_beta   89.99991
_cell_angle_gamma  90.00005
_cell_volume       111.76728
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.76269 0.26155 1.00000
  Rh2 Rh 0.50000 0.73942 0.73921 1.00000
  Rh3 Rh 0.50000 0.26058 0.26079 1.00000
  Rh4 Rh 1.00000 0.23731 0.73845 1.00000
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