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MnIrRh14

Alexandria ALEX

Alex-ID: agm005774875 · Space group: P4/mmm (#123)

Basic Information

Formula
MnIrRh14
Alex-ID
agm005774875
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
226.38
ų
Cell a
5.4279
Å
Cell b
5.4279
Å
Cell c
7.6840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnIrRh14
Mn
1.00 · 6.3%
Ir
1.00 · 6.3%
Rh
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.0269
eV/atom
Corrected total energy
-121.3807
eV
Raw total energy
-121.3807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.0945
Total magnetisation
2.4246
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

IrRh6 Mn3Rh13 Rh

Computed at

2023-07-18 23:34:26.374225

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: agm005774875).

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 agm005774875
data_agm005774875
_cell_length_a     5.42786
_cell_length_b     5.42786
_cell_length_c     7.68400
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99965
_cell_volume       226.38342
_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 0.87499 0.87499 0.50000 1.00000
  Ir1 Ir 0.37500 0.37500 0.50000 1.00000
  Rh1 Rh 0.87500 0.87500 0.00000 1.00000
  Rh2 Rh 0.37500 0.37500 0.00000 1.00000
  Rh3 Rh 0.87500 0.37501 0.50000 1.00000
  Rh4 Rh 0.87500 0.37500 0.00000 1.00000
  Rh5 Rh 0.37501 0.87500 0.50000 1.00000
  Rh6 Rh 0.37500 0.87500 0.00000 1.00000
  Rh7 Rh 0.62530 0.12470 0.25138 1.00000
  Rh8 Rh 0.62530 0.12470 0.74862 1.00000
  Rh9 Rh 0.12470 0.62530 0.25138 1.00000
  Rh10 Rh 0.12470 0.62530 0.74862 1.00000
  Rh11 Rh 0.62522 0.62522 0.25139 1.00000
  Rh12 Rh 0.62522 0.62522 0.74861 1.00000
  Rh13 Rh 0.12478 0.12478 0.25140 1.00000
  Rh14 Rh 0.12478 0.12478 0.74860 1.00000
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