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Pr4HoHg4

Alexandria ALEX

Alex-ID: agm003595166 · Space group: P4_2/n (#86)

Alexandria Database API

Basic Information

Formula
Pr4HoHg4
Alex-ID
agm003595166
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
538.57
ų
Cell a
5.8083
Å
Cell b
9.6293
Å
Cell c
9.6293
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4HoHg4
Pr
8.00 · 44.4%
Ho
2.00 · 11.1%
Hg
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1663
eV/atom
Formation energy
-0.2349
eV/atom
Corrected total energy
-54.5437
eV
Raw total energy
-54.5437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_205_spg86

Decomposition

Pr2Hg Ho2Hg PrHg

Computed at

2022-04-05 17:52:01.642866

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: agm003595166).

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 agm003595166
data_agm003595166
_cell_length_a     5.80832
_cell_length_b     9.62935
_cell_length_c     9.62935
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       538.57241
_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 0.38806 0.41290 0.83987 1.00000
  Pr2 Pr 0.88806 0.66013 0.91290 1.00000
  Pr3 Pr 0.38806 0.58710 0.16013 1.00000
  Pr4 Pr 0.11194 0.08710 0.66013 1.00000
  Pr5 Pr 0.61194 0.83987 0.58710 1.00000
  Pr6 Pr 0.11194 0.91290 0.33987 1.00000
  Pr7 Pr 0.88806 0.33987 0.08710 1.00000
  Pr8 Pr 0.61194 0.16013 0.41290 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.61640 0.89857 0.19631 1.00000
  Hg2 Hg 0.61640 0.10143 0.80369 1.00000
  Hg3 Hg 0.11640 0.69631 0.60143 1.00000
  Hg4 Hg 0.88360 0.39857 0.69631 1.00000
  Hg5 Hg 0.88360 0.60143 0.30369 1.00000
  Hg6 Hg 0.38360 0.19631 0.10143 1.00000
  Hg7 Hg 0.38360 0.80369 0.89857 1.00000
  Hg8 Hg 0.11640 0.30369 0.39857 1.00000
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