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Ho3Ga5Ni6

Alexandria ALEX

Alex-ID: agm016339136 · Space group: Immm (#71)

Basic Information

Formula
Ho3Ga5Ni6
Alex-ID
agm016339136
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
221.66
ų
Cell a
7.7411
Å
Cell b
7.7411
Å
Cell c
7.7411
Å
α angle
148.50
°
β angle
111.26
°
γ angle
77.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Ga5Ni6
Ho
3.00 · 21.4%
Ga
5.00 · 35.7%
Ni
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5942
eV/atom
Corrected total energy
-71.9145
eV
Raw total energy
-71.9145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
7.4753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_14_spg71

Decomposition

Ho3Ga5Ni6

Computed at

2024-11-08 01:00:52.382113

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: agm016339136).

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 agm016339136
data_agm016339136
_cell_length_a     7.74110
_cell_length_b     7.74110
_cell_length_c     7.74110
_cell_angle_alpha  148.49680
_cell_angle_beta   111.25727
_cell_angle_gamma  77.57465
_cell_volume       221.66326
_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
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.68672 0.18672 0.50000 1.00000
  Ho3 Ho 0.31328 0.81328 0.50000 1.00000
  Ga1 Ga 0.01936 0.17398 0.84538 1.00000
  Ga2 Ga 0.98064 0.82602 0.15462 1.00000
  Ga3 Ga 0.32860 0.17398 0.15462 1.00000
  Ga4 Ga 0.67140 0.82602 0.84538 1.00000
  Ga5 Ga 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.69887 0.00000 0.69887 1.00000
  Ni2 Ni 0.30113 0.00000 0.30113 1.00000
  Ni3 Ni 0.15761 0.38285 0.77476 1.00000
  Ni4 Ni 0.84239 0.61715 0.22524 1.00000
  Ni5 Ni 0.60810 0.38285 0.22524 1.00000
  Ni6 Ni 0.39190 0.61715 0.77476 1.00000
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