Navigation

HEAS Data Platform · Materials Science Database

Ho3NiIr2Pb3

Alexandria ALEX

Alex-ID: agm031848622 · Space group: P-62m (#189)

Basic Information

Formula
Ho3NiIr2Pb3
Alex-ID
agm031848622
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
194.33
ų
Cell a
7.8361
Å
Cell b
7.8361
Å
Cell c
3.6544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3NiIr2Pb3
Ho
3.00 · 33.3%
Ni
1.00 · 11.1%
Ir
2.00 · 22.2%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.5424
eV/atom
Corrected total energy
-53.2484
eV
Raw total energy
-53.2484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

HoNiIr Ho4Ir2Pb5 Pb

Computed at

2024-12-28 06:32:35

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: agm031848622).

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 agm031848622
data_agm031848622
_cell_length_a     7.83606
_cell_length_b     7.83606
_cell_length_c     3.65439
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       194.33081
_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 0.40542 0.00000 0.50000 1.00000
  Ho2 Ho 0.59458 0.59458 0.50000 1.00000
  Ho3 Ho 0.00000 0.40542 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.66667 0.33333 0.00000 1.00000
  Ir2 Ir 0.33333 0.66667 0.00000 1.00000
  Pb1 Pb 0.00000 0.73934 0.00000 1.00000
  Pb2 Pb 0.26066 0.26066 0.00000 1.00000
  Pb3 Pb 0.73934 0.00000 0.00000 1.00000
Get direct link