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Ho2(Ga3Ni2)3

Alexandria ALEX

Alex-ID: agm005656409 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Ho2(Ga3Ni2)3
Alex-ID
agm005656409
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
282.77
ų
Cell a
5.2799
Å
Cell b
5.2799
Å
Cell c
11.7127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2(Ga3Ni2)3
Ho
2.00 · 11.8%
Ga
9.00 · 52.9%
Ni
6.00 · 35.3%

Energy & Stability

Energy above hull
0.1697
eV/atom
Formation energy
-0.3581
eV/atom
Corrected total energy
-77.2127
eV
Raw total energy
-77.2127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

HoGa2Ni3 Ho(GaNi)6 Ho4Ga20Ni11

Computed at

2023-06-18 20:16:13.616264

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: agm005656409).

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 agm005656409
data_agm005656409
_cell_length_a     5.27989
_cell_length_b     5.27989
_cell_length_c     11.71274
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       282.77395
_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 0.00000 0.66163 1.00000
  Ho2 Ho 0.00000 0.00000 0.33837 1.00000
  Ga1 Ga 0.50000 0.00000 0.83931 1.00000
  Ga2 Ga 0.00000 0.50000 0.83931 1.00000
  Ga3 Ga 0.50000 0.50000 0.83931 1.00000
  Ga4 Ga 0.50000 0.00000 0.16069 1.00000
  Ga5 Ga 0.00000 0.50000 0.16069 1.00000
  Ga6 Ga 0.50000 0.50000 0.16069 1.00000
  Ga7 Ga 0.50000 0.00000 0.50000 1.00000
  Ga8 Ga 0.00000 0.50000 0.50000 1.00000
  Ga9 Ga 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.33333 0.66667 0.00000 1.00000
  Ni2 Ni 0.66667 0.33333 0.00000 1.00000
  Ni3 Ni 0.33333 0.66667 0.67184 1.00000
  Ni4 Ni 0.66667 0.33333 0.67184 1.00000
  Ni5 Ni 0.66667 0.33333 0.32816 1.00000
  Ni6 Ni 0.33333 0.66667 0.32816 1.00000
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