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HoMnIr

Alexandria ALEX

Alex-ID: agm005697271 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
HoMnIr
Alex-ID
agm005697271
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
104.26
ų
Cell a
5.1781
Å
Cell b
5.2554
Å
Cell c
5.2554
Å
α angle
63.41
°
β angle
60.48
°
γ angle
60.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoMnIr
Ho
2.00 · 33.3%
Mn
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.5451
eV/atom
Corrected total energy
-48.4887
eV
Raw total energy
-48.4887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.8598
Total magnetisation
4.9313
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Ho2MnIr3 Ho5Ir3 Mn

Computed at

2023-06-17 20:29:06.549090

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: agm005697271).

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 agm005697271
data_agm005697271
_cell_length_a     5.17813
_cell_length_b     5.25535
_cell_length_c     5.25535
_cell_angle_alpha  63.40819
_cell_angle_beta   60.48488
_cell_angle_gamma  60.48488
_cell_volume       104.26239
_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
  Ho1 Ho 0.87489 0.37511 0.37511 1.00000
  Ho2 Ho 0.12511 0.62489 0.62489 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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