Navigation

HEAS Data Platform · Materials Science Database

Mn2IrRh9

Alexandria ALEX

Alex-ID: agm005872995 · Space group: P4/mmm (#123)

Basic Information

Formula
Mn2IrRh9
Alex-ID
agm005872995
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
168.14
ų
Cell a
3.8240
Å
Cell b
3.8240
Å
Cell c
11.4980
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2IrRh9
Mn
2.00 · 16.7%
Ir
1.00 · 8.3%
Rh
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.0852
eV/atom
Corrected total energy
-94.3859
eV
Raw total energy
-94.3859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4731
Total magnetisation
5.3029
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

MnIrRh4 IrRh6 Mn3Rh13

Computed at

2023-07-24 11:28:37.803046

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: agm005872995).

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 agm005872995
data_agm005872995
_cell_length_a     3.82405
_cell_length_b     3.82405
_cell_length_c     11.49796
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.13871
_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 0.00000 0.00000 0.33738 1.00000
  Mn2 Mn 0.00000 0.00000 0.66262 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.33319 1.00000
  Rh3 Rh 0.50000 0.50000 0.66681 1.00000
  Rh4 Rh 0.50000 0.00000 0.16705 1.00000
  Rh5 Rh 0.50000 0.00000 0.50000 1.00000
  Rh6 Rh 0.50000 0.00000 0.83295 1.00000
  Rh7 Rh 0.00000 0.50000 0.16705 1.00000
  Rh8 Rh 0.00000 0.50000 0.50000 1.00000
  Rh9 Rh 0.00000 0.50000 0.83295 1.00000
Get direct link