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Pr4Zn3Hg

Alexandria ALEX

Alex-ID: agm014100337 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr4Zn3Hg
Alex-ID
agm014100337
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
211.61
ų
Cell a
8.3913
Å
Cell b
8.3913
Å
Cell c
8.3913
Å
α angle
143.11
°
β angle
143.11
°
γ angle
53.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Zn3Hg
Pr
4.00 · 50.0%
Zn
3.00 · 37.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.3294
eV/atom
Corrected total energy
-25.9666
eV
Raw total energy
-25.9666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
7.9993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Pr2ZnHg Pr5Zn4Hg

Computed at

2025-01-25 10:49:34

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: agm014100337).

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 agm014100337
data_agm014100337
_cell_length_a     8.39133
_cell_length_b     8.39133
_cell_length_c     8.39133
_cell_angle_alpha  143.10768
_cell_angle_beta   143.10768
_cell_angle_gamma  53.16374
_cell_volume       211.61385
_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 0.36981 0.86981 0.50000 1.00000
  Pr2 Pr 0.63019 0.13019 0.50000 1.00000
  Pr3 Pr 0.13019 0.63019 0.50000 1.00000
  Pr4 Pr 0.86981 0.36981 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25095 0.25095 0.00000 1.00000
  Zn3 Zn 0.74905 0.74905 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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