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Ho2HgPb4

Alexandria ALEX

Alex-ID: agm005993843 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ho2HgPb4
Alex-ID
agm005993843
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
205.86
ų
Cell a
5.1229
Å
Cell b
6.4703
Å
Cell c
6.4703
Å
α angle
106.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2HgPb4
Pb
4.00 · 57.1%
Ho
2.00 · 28.6%
Hg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-0.2639
eV/atom
Corrected total energy
-26.1987
eV
Raw total energy
-26.1987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
3.4228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2467_spg65

Decomposition

Ho2HgPb5 Ho2HgPb3

Computed at

2023-09-28 06:35:58

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: agm005993843).

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 agm005993843
data_agm005993843
_cell_length_a     5.12291
_cell_length_b     6.47030
_cell_length_c     6.47030
_cell_angle_alpha  106.29198
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.85710
_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
  Pb1 Pb 0.00000 0.80188 0.80188 1.00000
  Pb2 Pb 0.00000 0.19812 0.19812 1.00000
  Pb3 Pb 0.50000 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.70795 0.29205 1.00000
  Ho2 Ho 0.00000 0.29205 0.70795 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
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