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PrHgH6

Alexandria ALEX

Alex-ID: agm076154050 · Space group: Pm (#6)

Basic Information

Formula
PrHgH6
Alex-ID
agm076154050
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
91.31
ų
Cell a
5.1874
Å
Cell b
6.6074
Å
Cell c
5.3811
Å
α angle
61.65
°
β angle
127.32
°
γ angle
141.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHgH6
Pr
1.00 · 12.5%
Hg
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2317
eV/atom
Formation energy
-0.1227
eV/atom
Corrected total energy
-25.5652
eV
Raw total energy
-25.5652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

HgH4 PrH3 Hg

Computed at

2025-06-26 22:26:59

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: agm076154050).

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 agm076154050
data_agm076154050
_cell_length_a     5.18743
_cell_length_b     6.60736
_cell_length_c     5.38113
_cell_angle_alpha  61.65330
_cell_angle_beta   127.31567
_cell_angle_gamma  141.50390
_cell_volume       91.30629
_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
  Pr1 Pr 0.17243 0.15510 0.16625 1.00000
  Hg1 Hg 0.74806 0.65485 0.70105 1.00000
  H1 H 0.63751 0.15621 0.12916 1.00000
  H2 H 0.01350 0.65645 0.27303 1.00000
  H3 H 0.44373 0.65664 0.05948 1.00000
  H4 H 0.66780 0.15779 0.65908 1.00000
  H5 H 0.75225 0.15576 0.31623 1.00000
  H6 H 0.06473 0.65721 0.44573 1.00000
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