Navigation

HEAS Data Platform · Materials Science Database

Ho5In2Pb

Alexandria ALEX

Alex-ID: agm003472083 · Space group: I4/mcm (#140)

Basic Information

Formula
Ho5In2Pb
Alex-ID
agm003472083
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
456.10
ų
Cell a
8.3299
Å
Cell b
8.3299
Å
Cell c
8.8263
Å
α angle
118.16
°
β angle
118.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5In2Pb
Ho
10.00 · 62.5%
In
4.00 · 25.0%
Pb
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.3966
eV/atom
Corrected total energy
-70.6255
eV
Raw total energy
-70.6255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.4891
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Ho5In3 Ho5Pb3

Computed at

2022-02-20 20:05:42.586688

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: agm003472083).

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 agm003472083
data_agm003472083
_cell_length_a     8.32985
_cell_length_b     8.32985
_cell_length_c     8.82625
_cell_angle_alpha  118.15636
_cell_angle_beta   118.15636
_cell_angle_gamma  90.00000
_cell_volume       456.10470
_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 0.50396 0.69449 0.69845 1.00000
  Ho2 Ho 0.80551 0.99604 0.30155 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.50000 0.50000 0.00000 1.00000
  Ho5 Ho 0.19449 0.00396 0.69845 1.00000
  Ho6 Ho 0.69449 0.19449 0.69845 1.00000
  Ho7 Ho 0.00396 0.50396 0.69845 1.00000
  Ho8 Ho 0.30551 0.80551 0.30155 1.00000
  Ho9 Ho 0.99604 0.49604 0.30155 1.00000
  Ho10 Ho 0.49604 0.30551 0.30155 1.00000
  In1 In 0.14195 0.35805 1.00000 1.00000
  In2 In 0.64195 0.14195 1.00000 1.00000
  In3 In 0.35805 0.85805 0.00000 1.00000
  In4 In 0.85805 0.64195 0.00000 1.00000
  Pb1 Pb 0.75000 0.75000 0.50000 1.00000
  Pb2 Pb 0.25000 0.25000 0.50000 1.00000
Get direct link