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Y6HoNi3

Alexandria ALEX

Alex-ID: agm006031473 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Y6HoNi3
Alex-ID
agm006031473
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
509.08
ų
Cell a
7.0792
Å
Cell b
8.5449
Å
Cell c
8.5449
Å
α angle
99.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6HoNi3
Y
12.00 · 60.0%
Ho
2.00 · 10.0%
Ni
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-0.2218
eV/atom
Corrected total energy
-125.8522
eV
Raw total energy
-125.8522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_309_spg36

Decomposition

Y3Ni HoNi

Computed at

2023-09-18 21:40:01

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: agm006031473).

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 agm006031473
data_agm006031473
_cell_length_a     7.07918
_cell_length_b     8.54489
_cell_length_c     8.54489
_cell_angle_alpha  99.96962
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       509.08276
_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 0.17195 0.70378 0.63028 1.00000
  Y2 Y 0.67195 0.63028 0.70378 1.00000
  Y3 Y 0.31977 0.58071 0.96630 1.00000
  Y4 Y 0.81977 0.96630 0.58071 1.00000
  Y5 Y 0.15828 0.03340 0.96660 1.00000
  Y6 Y 0.50783 0.22524 0.77476 1.00000
  Y7 Y 0.00783 0.77476 0.22524 1.00000
  Y8 Y 0.65828 0.96660 0.03340 1.00000
  Y9 Y 0.31977 0.03370 0.41929 1.00000
  Y10 Y 0.81977 0.41929 0.03370 1.00000
  Y11 Y 0.17195 0.36972 0.29622 1.00000
  Y12 Y 0.67195 0.29622 0.36972 1.00000
  Ho1 Ho 0.04943 0.32189 0.67811 1.00000
  Ho2 Ho 0.54943 0.67811 0.32189 1.00000
  Ni1 Ni 0.45407 0.91082 0.69905 1.00000
  Ni2 Ni 0.95407 0.69905 0.91082 1.00000
  Ni3 Ni 0.37822 0.41596 0.58404 1.00000
  Ni4 Ni 0.87822 0.58404 0.41596 1.00000
  Ni5 Ni 0.95407 0.08918 0.30095 1.00000
  Ni6 Ni 0.45407 0.30095 0.08918 1.00000
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