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HoIn3Ni2

Alexandria ALEX

Alex-ID: agm040759729 · Space group: P6/mmm (#191)

Basic Information

Formula
HoIn3Ni2
Alex-ID
agm040759729
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
119.89
ų
Cell a
5.8033
Å
Cell b
5.8033
Å
Cell c
4.1108
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoIn3Ni2
Ho
1.00 · 16.7%
In
3.00 · 50.0%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1488
eV/atom
Formation energy
-0.1870
eV/atom
Corrected total energy
-25.5772
eV
Raw total energy
-25.5772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
3.2079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4895_spg12

Decomposition

Ho(In3Ni2)2 HoIn3 HoInNi4

Computed at

2025-04-13 19:32:26

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: agm040759729).

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 agm040759729
data_agm040759729
_cell_length_a     5.80329
_cell_length_b     5.80329
_cell_length_c     4.11081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00209
_cell_volume       119.89388
_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 0.50000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.16651 0.83349 0.50000 1.00000
  Ni2 Ni 0.83349 0.16651 0.50000 1.00000
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