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Pr2HoHg5

Alexandria ALEX

Alex-ID: agm003480098 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2HoHg5
Alex-ID
agm003480098
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
209.18
ų
Cell a
5.2286
Å
Cell b
5.2286
Å
Cell c
8.4981
Å
α angle
107.92
°
β angle
107.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2HoHg5
Pr
2.00 · 25.0%
Ho
1.00 · 12.5%
Hg
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-0.3695
eV/atom
Corrected total energy
-18.9074
eV
Raw total energy
-18.9074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5779
Total magnetisation
0.2633
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

Ho3Hg4 PrHg2 Pr3Hg5

Computed at

2022-02-22 19:38:56.438554

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: agm003480098).

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 agm003480098
data_agm003480098
_cell_length_a     5.22857
_cell_length_b     5.22857
_cell_length_c     8.49809
_cell_angle_alpha  107.91660
_cell_angle_beta   107.91660
_cell_angle_gamma  90.00000
_cell_volume       209.18203
_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 0.73626 0.73626 0.47252 1.00000
  Pr2 Pr 0.26374 0.26374 0.52748 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.88397 0.38397 0.76794 1.00000
  Hg3 Hg 0.38397 0.88397 0.76794 1.00000
  Hg4 Hg 0.11603 0.61603 0.23206 1.00000
  Hg5 Hg 0.61603 0.11603 0.23206 1.00000
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