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Pr4HgCl5

Alexandria ALEX

Alex-ID: agm006123773 · Space group: C2/m (#12)

Basic Information

Formula
Pr4HgCl5
Alex-ID
agm006123773
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.13
ų
Cell a
4.0498
Å
Cell b
8.8882
Å
Cell c
9.3354
Å
α angle
101.49
°
β angle
102.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4HgCl5
Pr
4.00 · 40.0%
Hg
1.00 · 10.0%
Cl
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-1.8503
eV/atom
Corrected total energy
-44.2690
eV
Raw total energy
-44.2690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_9_spg12

Decomposition

Pr2Cl3 PrHg PrCl3

Computed at

2023-10-10 23:00:46

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: agm006123773).

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 agm006123773
data_agm006123773
_cell_length_a     4.04984
_cell_length_b     8.88817
_cell_length_c     9.33535
_cell_angle_alpha  101.49112
_cell_angle_beta   102.52753
_cell_angle_gamma  90.00000
_cell_volume       321.12865
_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 0.66888 0.07379 0.33775 1.00000
  Pr2 Pr 0.00407 0.25292 0.00814 1.00000
  Pr3 Pr 0.33112 0.92621 0.66225 1.00000
  Pr4 Pr 0.99593 0.74708 0.99186 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.16670 0.30820 0.33341 1.00000
  Cl2 Cl 0.16547 0.83007 0.33094 1.00000
  Cl3 Cl 0.83453 0.16993 0.66906 1.00000
  Cl4 Cl 0.50000 0.50000 0.00000 1.00000
  Cl5 Cl 0.83330 0.69180 0.66659 1.00000
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