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Pr2Hg4H

Alexandria ALEX

Alex-ID: agm096292890 · Space group: Pmmm (#47)

Basic Information

Formula
Pr2Hg4H
Alex-ID
agm096292890
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
171.61
ų
Cell a
4.0064
Å
Cell b
4.9722
Å
Cell c
8.6148
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Hg4H
Pr
2.00 · 28.6%
Hg
4.00 · 57.1%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1936
eV/atom
Formation energy
-0.2484
eV/atom
Corrected total energy
-15.9899
eV
Raw total energy
-15.9899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6182_spg47

Decomposition

PrHg2 PrHg3 PrH2

Computed at

2025-04-10 19:53:22

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: agm096292890).

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 agm096292890
data_agm096292890
_cell_length_a     4.00640
_cell_length_b     4.97220
_cell_length_c     8.61485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.61283
_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 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.33024 1.00000
  Hg2 Hg 0.00000 0.00000 0.83601 1.00000
  Hg3 Hg 0.00000 0.00000 0.16399 1.00000
  Hg4 Hg 0.00000 0.50000 0.66976 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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