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Ho5ErIr6

Alexandria ALEX

Alex-ID: agm045299592 · Space group: Immm (#71)

Basic Information

Formula
Ho5ErIr6
Alex-ID
agm045299592
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
237.67
ų
Cell a
8.2992
Å
Cell b
8.2992
Å
Cell c
8.2992
Å
α angle
146.59
°
β angle
130.31
°
γ angle
61.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5ErIr6
Ho
5.00 · 41.7%
Er
1.00 · 8.3%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8563
eV/atom
Corrected total energy
-90.8972
eV
Raw total energy
-90.8972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
4.2401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_230_spg71

Decomposition

Ho5ErIr6

Computed at

2025-02-07 06:22:06

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: agm045299592).

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 agm045299592
data_agm045299592
_cell_length_a     8.29916
_cell_length_b     8.29916
_cell_length_c     8.29916
_cell_angle_alpha  146.59226
_cell_angle_beta   130.30967
_cell_angle_gamma  61.20404
_cell_volume       237.66938
_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 0.66657 0.66657 0.00000 1.00000
  Ho2 Ho 0.33343 0.33343 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.83336 0.33336 0.50000 1.00000
  Ho5 Ho 0.16664 0.66664 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.41679 0.16639 0.25039 1.00000
  Ir2 Ir 0.25088 0.50000 0.75088 1.00000
  Ir3 Ir 0.58321 0.83361 0.74961 1.00000
  Ir4 Ir 0.08400 0.83361 0.25039 1.00000
  Ir5 Ir 0.74912 0.50000 0.24912 1.00000
  Ir6 Ir 0.91600 0.16639 0.74961 1.00000
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