Navigation

HEAS Data Platform · Materials Science Database

Mn2Ir3Rh4

Alexandria ALEX

Alex-ID: agm005667723 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Ir3Rh4
Alex-ID
agm005667723
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.91
ų
Cell a
3.8331
Å
Cell b
4.6910
Å
Cell c
8.0957
Å
α angle
73.06
°
β angle
90.01
°
γ angle
65.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Ir3Rh4
Mn
2.00 · 22.2%
Ir
3.00 · 33.3%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.1093
eV/atom
Corrected total energy
-75.3120
eV
Raw total energy
-75.3120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
9.6909
Total magnetisation
5.4957
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

MnIrRh4 Ir2Rh5 Mn3Ir5

Computed at

2023-06-27 10:35:39.621332

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: agm005667723).

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 agm005667723
data_agm005667723
_cell_length_a     3.83308
_cell_length_b     4.69104
_cell_length_c     8.09566
_cell_angle_alpha  73.05924
_cell_angle_beta   90.00867
_cell_angle_gamma  65.88874
_cell_volume       125.91370
_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
  Mn1 Mn 0.33452 0.33136 0.77820 1.00000
  Mn2 Mn 0.66548 0.66864 0.22180 1.00000
  Ir1 Ir 0.33396 0.33226 0.44652 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.66604 0.66774 0.55348 1.00000
  Rh1 Rh 0.66648 0.66702 0.89005 1.00000
  Rh2 Rh 0.99997 0.99980 0.33117 1.00000
  Rh3 Rh 0.00003 0.00020 0.66883 1.00000
  Rh4 Rh 0.33352 0.33298 0.10995 1.00000
Get direct link