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Y2Ho5Ni2

Alexandria ALEX

Alex-ID: agm005564014 · Space group: Cmce (#64)

Basic Information

Formula
Y2Ho5Ni2
Alex-ID
agm005564014
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
480.89
ų
Cell a
6.9617
Å
Cell b
6.9250
Å
Cell c
10.5648
Å
α angle
90.00
°
β angle
70.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho5Ni2
Y
4.00 · 22.2%
Ho
10.00 · 55.6%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-0.1432
eV/atom
Corrected total energy
-97.3501
eV
Raw total energy
-97.3501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.7812
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

YHo2Ni Y5Ho Ho3Ni

Computed at

2023-06-03 03:02:11.685021

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: agm005564014).

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 agm005564014
data_agm005564014
_cell_length_a     6.96172
_cell_length_b     6.92505
_cell_length_c     10.56477
_cell_angle_alpha  90.00000
_cell_angle_beta   70.76290
_cell_angle_gamma  90.00000
_cell_volume       480.89121
_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 0.23155 0.00000 0.53690 1.00000
  Y2 Y 0.73155 0.50000 0.53690 1.00000
  Y3 Y 0.76845 0.00000 0.46310 1.00000
  Y4 Y 0.26845 0.50000 0.46310 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.43216 0.17415 0.78366 1.00000
  Ho4 Ho 0.78418 0.82585 0.78366 1.00000
  Ho5 Ho 0.28418 0.67415 0.78366 1.00000
  Ho6 Ho 0.93216 0.32585 0.78366 1.00000
  Ho7 Ho 0.56784 0.82585 0.21634 1.00000
  Ho8 Ho 0.21582 0.17415 0.21634 1.00000
  Ho9 Ho 0.71582 0.32585 0.21634 1.00000
  Ho10 Ho 0.06784 0.67415 0.21634 1.00000
  Ni1 Ni 0.12195 0.37875 1.00000 1.00000
  Ni2 Ni 0.87805 0.62125 0.00000 1.00000
  Ni3 Ni 0.37805 0.87875 0.00000 1.00000
  Ni4 Ni 0.62195 0.12125 1.00000 1.00000
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