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Y(Ho3Ni)2

Alexandria ALEX

Alex-ID: agm005808271 · Space group: Immm (#71)

Basic Information

Formula
Y(Ho3Ni)2
Alex-ID
agm005808271
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
470.84
ų
Cell a
8.5147
Å
Cell b
8.5147
Å
Cell c
8.5147
Å
α angle
105.76
°
β angle
115.74
°
γ angle
107.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Ho3Ni)2
Y
2.00 · 11.1%
Ho
12.00 · 66.7%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-0.1280
eV/atom
Corrected total energy
-93.3082
eV
Raw total energy
-93.3082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
26.2680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

YHo2Ni Y5Ho Ho3Ni

Computed at

2023-07-08 23:10:51.647214

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: agm005808271).

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 agm005808271
data_agm005808271
_cell_length_a     8.51467
_cell_length_b     8.51467
_cell_length_c     8.51467
_cell_angle_alpha  105.76022
_cell_angle_beta   115.73782
_cell_angle_gamma  107.10561
_cell_volume       470.83787
_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 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50669 0.80917 0.69752 1.00000
  Ho2 Ho 0.49331 0.19083 0.30248 1.00000
  Ho3 Ho 0.11165 0.80917 0.30248 1.00000
  Ho4 Ho 0.88835 0.19083 0.69752 1.00000
  Ho5 Ho 0.78126 0.00664 0.22538 1.00000
  Ho6 Ho 0.21874 0.99336 0.77462 1.00000
  Ho7 Ho 0.21874 0.44412 0.22538 1.00000
  Ho8 Ho 0.78126 0.55588 0.77462 1.00000
  Ho9 Ho 0.69472 0.31120 0.00592 1.00000
  Ho10 Ho 0.30528 0.68880 0.99408 1.00000
  Ho11 Ho 0.30528 0.31120 0.61648 1.00000
  Ho12 Ho 0.69472 0.68880 0.38352 1.00000
  Ni1 Ni 0.50000 0.11945 0.61945 1.00000
  Ni2 Ni 0.50000 0.88055 0.38055 1.00000
  Ni3 Ni 0.63621 0.63621 0.00000 1.00000
  Ni4 Ni 0.36379 0.36379 1.00000 1.00000
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