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YHo3Ni4

Alexandria ALEX

Alex-ID: agm018025614 · Space group: Pmm2 (#25)

Basic Information

Formula
YHo3Ni4
Alex-ID
agm018025614
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
158.29
ų
Cell a
3.6816
Å
Cell b
4.2422
Å
Cell c
10.1351
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo3Ni4
Y
1.00 · 12.5%
Ho
3.00 · 37.5%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.4585
eV/atom
Corrected total energy
-47.0025
eV
Raw total energy
-47.0025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
5.0045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_47_spg12

Decomposition

YHoNi2 HoNi

Computed at

2024-12-19 09:25:10

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: agm018025614).

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 agm018025614
data_agm018025614
_cell_length_a     3.68165
_cell_length_b     4.24220
_cell_length_c     10.13512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.29328
_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 0.50000 0.50000 0.36015 1.00000
  Ho1 Ho 0.00000 0.50000 0.86038 1.00000
  Ho2 Ho 0.00000 0.00000 0.13752 1.00000
  Ho3 Ho 0.50000 0.00000 0.63999 1.00000
  Ni1 Ni 0.50000 0.50000 0.07092 1.00000
  Ni2 Ni 0.00000 0.50000 0.57539 1.00000
  Ni3 Ni 0.00000 0.00000 0.42961 1.00000
  Ni4 Ni 0.50000 0.00000 0.92604 1.00000
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