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Mo4Ir2Rh3

Alexandria ALEX

Alex-ID: agm005655095 · Space group: C2/m (#12)

Basic Information

Formula
Mo4Ir2Rh3
Alex-ID
agm005655095
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.04
ų
Cell a
3.9043
Å
Cell b
4.7854
Å
Cell c
8.2823
Å
α angle
73.24
°
β angle
76.37
°
γ angle
65.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo4Ir2Rh3
Mo
4.00 · 44.4%
Ir
2.00 · 22.2%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-0.2030
eV/atom
Corrected total energy
-84.9276
eV
Raw total energy
-84.9276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

MoRh2 Mo2IrRh MoIr

Computed at

2023-06-27 10:47:00.565050

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: agm005655095).

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 agm005655095
data_agm005655095
_cell_length_a     3.90433
_cell_length_b     4.78539
_cell_length_c     8.28234
_cell_angle_alpha  73.23506
_cell_angle_beta   76.36698
_cell_angle_gamma  65.92435
_cell_volume       134.03961
_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 0.66798 0.55632 0.10773 1.00000
  Mo2 Mo 0.00540 0.32215 0.66704 1.00000
  Mo3 Mo 0.99460 0.67785 0.33296 1.00000
  Mo4 Mo 0.33202 0.44368 0.89227 1.00000
  Ir1 Ir 0.33301 0.11423 0.21976 1.00000
  Ir2 Ir 0.66699 0.88577 0.78024 1.00000
  Rh1 Rh 0.33341 0.77516 0.55801 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.66659 0.22484 0.44199 1.00000
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