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Y3HoNi4

Alexandria ALEX

Alex-ID: agm017180098 · Space group: Pmm2 (#25)

Basic Information

Formula
Y3HoNi4
Alex-ID
agm017180098
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
160.60
ų
Cell a
3.7124
Å
Cell b
4.2470
Å
Cell c
10.1860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3HoNi4
Y
3.00 · 37.5%
Ho
1.00 · 12.5%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.4394
eV/atom
Corrected total energy
-50.6181
eV
Raw total energy
-50.6181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
5.3159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

YHoNi2 YNi

Computed at

2024-12-31 12:43:03

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: agm017180098).

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 agm017180098
data_agm017180098
_cell_length_a     3.71237
_cell_length_b     4.24697
_cell_length_c     10.18603
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.59653
_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 0.86106 1.00000
  Y2 Y 0.00000 0.00000 0.14105 1.00000
  Y3 Y 0.50000 0.00000 0.63876 1.00000
  Ho1 Ho 0.50000 0.50000 0.36121 1.00000
  Ni1 Ni 0.50000 0.50000 0.07381 1.00000
  Ni2 Ni 0.00000 0.50000 0.56877 1.00000
  Ni3 Ni 0.00000 0.00000 0.42620 1.00000
  Ni4 Ni 0.50000 0.00000 0.92913 1.00000
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