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YHo3Ni2

Alexandria ALEX

Alex-ID: agm005606708 · Space group: C2/m (#12)

Basic Information

Formula
YHo3Ni2
Alex-ID
agm005606708
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.56
ų
Cell a
3.8791
Å
Cell b
8.2275
Å
Cell c
9.8220
Å
α angle
77.21
°
β angle
78.61
°
γ angle
76.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo3Ni2
Y
2.00 · 16.7%
Ho
6.00 · 50.0%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.2985
eV/atom
Corrected total energy
-67.1143
eV
Raw total energy
-67.1143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
13.1311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1487_spg12

Decomposition

YHo2Ni HoNi

Computed at

2023-08-23 07:30:16.187251

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: agm005606708).

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 agm005606708
data_agm005606708
_cell_length_a     3.87909
_cell_length_b     8.22752
_cell_length_c     9.82201
_cell_angle_alpha  77.20641
_cell_angle_beta   78.61098
_cell_angle_gamma  76.36481
_cell_volume       293.56411
_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 0.84723 0.56119 0.74436 1.00000
  Y2 Y 0.15277 0.43881 0.25564 1.00000
  Ho1 Ho 0.15455 0.93751 0.75339 1.00000
  Ho2 Ho 0.84545 0.06249 0.24661 1.00000
  Ho3 Ho 0.41755 0.22348 0.94142 1.00000
  Ho4 Ho 0.58245 0.77652 0.05858 1.00000
  Ho5 Ho 0.58271 0.27471 0.55987 1.00000
  Ho6 Ho 0.41729 0.72529 0.44013 1.00000
  Ni1 Ni 0.23100 0.58718 0.95081 1.00000
  Ni2 Ni 0.76900 0.41282 0.04919 1.00000
  Ni3 Ni 0.76841 0.91341 0.54977 1.00000
  Ni4 Ni 0.23159 0.08659 0.45023 1.00000
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