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Ho2PuHg9

Alexandria ALEX

Alex-ID: agm005902571 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ho2PuHg9
Alex-ID
agm005902571
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
297.34
ų
Cell a
4.5517
Å
Cell b
4.7463
Å
Cell c
13.7629
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2PuHg9
Ho
2.00 · 16.7%
Pu
1.00 · 8.3%
Hg
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.1846
eV/atom
Corrected total energy
-28.9520
eV
Raw total energy
-28.9520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
20.4415
Total magnetisation
-6.5897
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

HoHg3 PuHg2 Hg

Computed at

2023-07-24 10:28:51.805382

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: agm005902571).

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 agm005902571
data_agm005902571
_cell_length_a     4.55174
_cell_length_b     4.74634
_cell_length_c     13.76291
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.33521
_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 0.00000 0.00000 0.33669 1.00000
  Ho2 Ho 0.00000 1.00000 0.66331 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.33897 1.00000
  Hg3 Hg 0.50000 0.50000 0.66103 1.00000
  Hg4 Hg 0.50000 0.00000 0.17305 1.00000
  Hg5 Hg 0.50000 0.00000 0.50000 1.00000
  Hg6 Hg 0.50000 1.00000 0.82695 1.00000
  Hg7 Hg 0.00000 0.50000 0.17130 1.00000
  Hg8 Hg 0.00000 0.50000 0.50000 1.00000
  Hg9 Hg 0.00000 0.50000 0.82870 1.00000
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