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Ho5Er3Ir

Alexandria ALEX

Alex-ID: agm072545809 · Space group: P1 (#1)

Basic Information

Formula
Ho5Er3Ir
Alex-ID
agm072545809
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
262.52
ų
Cell a
6.3738
Å
Cell b
6.3647
Å
Cell c
6.9623
Å
α angle
74.78
°
β angle
74.42
°
γ angle
85.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Er3Ir
Ho
5.00 · 55.6%
Er
3.00 · 33.3%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-0.1928
eV/atom
Corrected total energy
-47.1777
eV
Raw total energy
-47.1777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_344_spg8

Decomposition

Er3Ir Ho

Computed at

2024-09-24 13:38:18.229023

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: agm072545809).

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 agm072545809
data_agm072545809
_cell_length_a     6.37385
_cell_length_b     6.36467
_cell_length_c     6.96230
_cell_angle_alpha  74.78364
_cell_angle_beta   74.41827
_cell_angle_gamma  85.58151
_cell_volume       262.51793
_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 0.59484 0.55983 0.49194 1.00000
  Ho2 Ho 0.96067 0.21763 0.73091 1.00000
  Ho3 Ho 0.11827 0.70808 0.31841 1.00000
  Ho4 Ho 0.10889 0.69610 0.82669 1.00000
  Ho5 Ho 0.96645 0.23006 0.22388 1.00000
  Er1 Er 0.58914 0.54790 0.99874 1.00000
  Er2 Er 0.43861 0.06997 0.90333 1.00000
  Er3 Er 0.44682 0.08177 0.39475 1.00000
  Ir1 Ir 0.77636 0.88868 0.11125 1.00000
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