Navigation

HEAS Data Platform · Materials Science Database

Ho4HIr2Pb

Alexandria ALEX

Alex-ID: agm006978643 · Space group: Cmcm (#63)

Basic Information

Formula
Ho4HIr2Pb
Alex-ID
agm006978643
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
375.73
ų
Cell a
7.0075
Å
Cell b
7.0075
Å
Cell c
13.7591
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4HIr2Pb
Ho
8.00 · 50.0%
H
2.00 · 12.5%
Ir
4.00 · 25.0%
Pb
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1385
eV/atom
Formation energy
-0.6284
eV/atom
Corrected total energy
-96.0232
eV
Raw total energy
-96.0232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

Ho4Ir3 Ho2IrPb HoH2 Ho5Ir3

Computed at

2024-05-29 09:42:07.358987

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: agm006978643).

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 agm006978643
data_agm006978643
_cell_length_a     7.00752
_cell_length_b     7.00752
_cell_length_c     13.75907
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.21282
_cell_volume       375.73148
_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 0.73967 0.26033 0.61164 1.00000
  Ho2 Ho 0.26033 0.73967 0.11164 1.00000
  Ho3 Ho 0.26033 0.73967 0.38836 1.00000
  Ho4 Ho 0.73967 0.26033 0.88836 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Ho6 Ho 0.00000 0.00000 0.50000 1.00000
  Ho7 Ho 0.58282 0.41718 0.25000 1.00000
  Ho8 Ho 0.41718 0.58282 0.75000 1.00000
  H1 H 0.16469 0.83531 0.25000 1.00000
  H2 H 0.83531 0.16469 0.75000 1.00000
  Ir1 Ir 0.62802 0.37198 0.05696 1.00000
  Ir2 Ir 0.37198 0.62802 0.55696 1.00000
  Ir3 Ir 0.37198 0.62802 0.94304 1.00000
  Ir4 Ir 0.62802 0.37198 0.44304 1.00000
  Pb1 Pb 0.89470 0.10530 0.25000 1.00000
  Pb2 Pb 0.10530 0.89470 0.75000 1.00000
Get direct link