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HoHgPb

Alexandria ALEX

Alex-ID: agm014730976 · Space group: Amm2 (#38)

Basic Information

Formula
HoHgPb
Alex-ID
agm014730976
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
157.84
ų
Cell a
7.6330
Å
Cell b
7.6330
Å
Cell c
4.6291
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoHgPb
Ho
2.00 · 33.3%
Hg
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.3551
eV/atom
Corrected total energy
-19.4261
eV
Raw total energy
-19.4261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
2.1039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_620_spg8

Decomposition

HoHgPb

Computed at

2025-04-15 00:52:01

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: agm014730976).

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 agm014730976
data_agm014730976
_cell_length_a     7.63300
_cell_length_b     7.63300
_cell_length_c     4.62911
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.18083
_cell_volume       157.83893
_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 0.94709 0.05291 0.00000 1.00000
  Ho2 Ho 0.25206 0.74794 0.00000 1.00000
  Hg1 Hg 0.58901 0.41099 0.00000 1.00000
  Hg2 Hg 0.42298 0.57702 0.50000 1.00000
  Pb1 Pb 0.77948 0.22052 0.50000 1.00000
  Pb2 Pb 0.09943 0.90057 0.50000 1.00000
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