Navigation

HEAS Data Platform · Materials Science Database

Ho2PbAu3

Alexandria ALEX

Alex-ID: agm032180585 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ho2PbAu3
Alex-ID
agm032180585
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
554.81
ų
Cell a
15.3782
Å
Cell b
15.3782
Å
Cell c
4.9300
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2PbAu3
Ho
8.00 · 33.3%
Pb
4.00 · 16.7%
Au
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.6853
eV/atom
Corrected total energy
-107.2361
eV
Raw total energy
-107.2361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
10.0811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2913_spg63

Decomposition

HoPbAu HoAu2

Computed at

2025-04-14 02:20:25

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: agm032180585).

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 agm032180585
data_agm032180585
_cell_length_a     15.37822
_cell_length_b     15.37822
_cell_length_c     4.92999
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.58440
_cell_volume       554.80551
_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 0.37599 0.62401 0.25000 1.00000
  Ho2 Ho 0.45691 0.54309 0.75000 1.00000
  Ho3 Ho 0.54309 0.45691 0.25000 1.00000
  Ho4 Ho 0.62401 0.37599 0.75000 1.00000
  Ho5 Ho 0.12652 0.87348 0.75000 1.00000
  Ho6 Ho 0.71296 0.28704 0.25000 1.00000
  Ho7 Ho 0.28704 0.71296 0.75000 1.00000
  Ho8 Ho 0.87348 0.12652 0.25000 1.00000
  Pb1 Pb 0.96007 0.03993 0.75000 1.00000
  Pb2 Pb 0.03993 0.96007 0.25000 1.00000
  Pb3 Pb 0.20923 0.79077 0.25000 1.00000
  Pb4 Pb 0.79077 0.20923 0.75000 1.00000
  Au1 Au 0.68638 0.77508 0.25000 1.00000
  Au2 Au 0.22492 0.31362 0.25000 1.00000
  Au3 Au 0.31362 0.22492 0.75000 1.00000
  Au4 Au 0.77508 0.68638 0.75000 1.00000
  Au5 Au 0.85932 0.60382 0.25000 1.00000
  Au6 Au 0.39618 0.14068 0.25000 1.00000
  Au7 Au 0.94182 0.53684 0.75000 1.00000
  Au8 Au 0.46316 0.05818 0.75000 1.00000
  Au9 Au 0.05818 0.46316 0.25000 1.00000
  Au10 Au 0.53684 0.94182 0.25000 1.00000
  Au11 Au 0.14068 0.39618 0.75000 1.00000
  Au12 Au 0.60382 0.85932 0.75000 1.00000
Get direct link