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YHo3(ErIr3)2

Alexandria ALEX

Alex-ID: agm049040958 · Space group: Immm (#71)

Basic Information

Formula
YHo3(ErIr3)2
Alex-ID
agm049040958
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
237.93
ų
Cell a
8.2971
Å
Cell b
8.2971
Å
Cell c
4.7592
Å
α angle
73.35
°
β angle
73.35
°
γ angle
118.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo3(ErIr3)2
Y
1.00 · 8.3%
Ho
3.00 · 25.0%
Er
2.00 · 16.7%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.8524
eV/atom
Corrected total energy
-92.7192
eV
Raw total energy
-92.7192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
3.7476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

YHo2Ir3 HoEr2Ir3

Computed at

2024-11-01 11:34:38.274815

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: agm049040958).

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 agm049040958
data_agm049040958
_cell_length_a     8.29710
_cell_length_b     8.29710
_cell_length_c     4.75918
_cell_angle_alpha  73.35253
_cell_angle_beta   73.35253
_cell_angle_gamma  118.64385
_cell_volume       237.92908
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.16669 0.83331 0.00000 1.00000
  Ho2 Ho 0.83331 0.16669 0.00000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.33309 0.66691 0.50000 1.00000
  Er2 Er 0.66691 0.33309 0.50000 1.00000
  Ir1 Ir 0.91607 0.58106 0.75138 1.00000
  Ir2 Ir 0.74711 0.74711 0.25292 1.00000
  Ir3 Ir 0.08393 0.41894 0.24862 1.00000
  Ir4 Ir 0.58106 0.91607 0.75138 1.00000
  Ir5 Ir 0.25289 0.25289 0.74708 1.00000
  Ir6 Ir 0.41894 0.08393 0.24862 1.00000
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