Navigation

HEAS Data Platform · Materials Science Database

Ho2PuHg3

Alexandria ALEX

Alex-ID: agm019531385 · Space group: Imma (#74)

Basic Information

Formula
Ho2PuHg3
Alex-ID
agm019531385
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
307.56
ų
Cell a
9.0269
Å
Cell b
9.0269
Å
Cell c
9.0269
Å
α angle
146.68
°
β angle
129.75
°
γ angle
61.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2PuHg3
Ho
4.00 · 33.3%
Pu
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.3277
eV/atom
Corrected total energy
-53.0755
eV
Raw total energy
-53.0755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
22.0271
Total magnetisation
-12.1941
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

Ho3Hg4 PuHg2 Pu

Computed at

2025-04-15 06:12:09

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: agm019531385).

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 agm019531385
data_agm019531385
_cell_length_a     9.02691
_cell_length_b     9.02691
_cell_length_c     9.02691
_cell_angle_alpha  146.67968
_cell_angle_beta   129.75471
_cell_angle_gamma  61.63317
_cell_volume       307.56110
_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 0.41386 0.16386 0.25000 1.00000
  Ho2 Ho 0.76444 0.51444 0.25000 1.00000
  Ho3 Ho 0.58614 0.83614 0.75000 1.00000
  Ho4 Ho 0.23556 0.48556 0.75000 1.00000
  Pu1 Pu 0.06906 0.81906 0.25000 1.00000
  Pu2 Pu 0.93094 0.18094 0.75000 1.00000
  Hg1 Hg 0.18803 0.66096 0.52707 1.00000
  Hg2 Hg 0.36611 0.33904 0.02707 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
  Hg4 Hg 0.81197 0.33904 0.47293 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
  Hg6 Hg 0.63389 0.66096 0.97293 1.00000
Get direct link