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Ho2ErIr3

Alexandria ALEX

Alex-ID: agm040152802 · Space group: Immm (#71)

Basic Information

Formula
Ho2ErIr3
Alex-ID
agm040152802
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
237.08
ų
Cell a
8.2854
Å
Cell b
8.2854
Å
Cell c
4.7528
Å
α angle
73.35
°
β angle
73.35
°
γ angle
118.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ErIr3
Ho
4.00 · 33.3%
Er
2.00 · 16.7%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.8640
eV/atom
Corrected total energy
-90.9736
eV
Raw total energy
-90.9736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
3.6744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_142_spg12

Decomposition

Ho4ErIr5 HoEr2Ir3

Computed at

2024-10-16 04:51:48.763109

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: agm040152802).

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 agm040152802
data_agm040152802
_cell_length_a     8.28537
_cell_length_b     8.28537
_cell_length_c     4.75279
_cell_angle_alpha  73.35039
_cell_angle_beta   73.35039
_cell_angle_gamma  118.60285
_cell_volume       237.08274
_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 0.16681 0.83319 0.00000 1.00000
  Ho2 Ho 0.83319 0.16681 0.00000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.33328 0.66672 0.50000 1.00000
  Er2 Er 0.66672 0.33328 0.50000 1.00000
  Ir1 Ir 0.41729 0.08349 0.24971 1.00000
  Ir2 Ir 0.25082 0.25082 0.74909 1.00000
  Ir3 Ir 0.58271 0.91651 0.75029 1.00000
  Ir4 Ir 0.08349 0.41729 0.24971 1.00000
  Ir5 Ir 0.74918 0.74918 0.25091 1.00000
  Ir6 Ir 0.91651 0.58271 0.75029 1.00000
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