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PrHg4

Alexandria ALEX

Alex-ID: agm005544153 · Space group: Imma (#74)

Basic Information

Formula
PrHg4
Alex-ID
agm005544153
Elements
2
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
258.53
ų
Cell a
4.9470
Å
Cell b
6.7241
Å
Cell c
8.8218
Å
α angle
112.40
°
β angle
106.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHg4
Pr
2.00 · 20.0%
Hg
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.2505
eV/atom
Corrected total energy
-14.9600
eV
Raw total energy
-14.9600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
7.3027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_112_spg74

Decomposition

PrHg3 Hg

Computed at

2023-05-29 02:01:22.943205

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: agm005544153).

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 agm005544153
data_agm005544153
_cell_length_a     4.94701
_cell_length_b     6.72407
_cell_length_c     8.82180
_cell_angle_alpha  112.40216
_cell_angle_beta   106.28320
_cell_angle_gamma  90.00000
_cell_volume       258.52515
_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 0.88908 0.13908 0.77815 1.00000
  Pr2 Pr 0.11092 0.86092 0.22185 1.00000
  Hg1 Hg 0.10030 0.35030 0.20061 1.00000
  Hg2 Hg 0.89970 0.64970 0.79939 1.00000
  Hg3 Hg 0.50000 0.00000 0.00000 1.00000
  Hg4 Hg 0.50000 0.50000 0.00000 1.00000
  Hg5 Hg 0.69659 0.20235 0.39317 1.00000
  Hg6 Hg 0.30341 0.79765 0.60683 1.00000
  Hg7 Hg 0.30341 0.30918 0.60683 1.00000
  Hg8 Hg 0.69659 0.69082 0.39317 1.00000
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