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Pr4InHg3

Alexandria ALEX

Alex-ID: agm017336733 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr4InHg3
Alex-ID
agm017336733
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
233.54
ų
Cell a
8.6984
Å
Cell b
8.6984
Å
Cell c
8.6984
Å
α angle
143.31
°
β angle
143.31
°
γ angle
52.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4InHg3
Pr
4.00 · 50.0%
In
1.00 · 12.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.4426
eV/atom
Corrected total energy
-26.5290
eV
Raw total energy
-26.5290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
8.6194
Total magnetisation
1.8161
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

PrIn PrHg

Computed at

2025-03-11 08:29:53

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: agm017336733).

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 agm017336733
data_agm017336733
_cell_length_a     8.69845
_cell_length_b     8.69845
_cell_length_c     8.69845
_cell_angle_alpha  143.30923
_cell_angle_beta   143.30923
_cell_angle_gamma  52.86150
_cell_volume       233.53597
_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 0.87407 0.37407 0.50000 1.00000
  Pr2 Pr 0.12593 0.62593 0.50000 1.00000
  Pr3 Pr 0.62593 0.12593 0.50000 1.00000
  Pr4 Pr 0.37407 0.87407 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.74975 0.74975 0.00000 1.00000
  Hg3 Hg 0.25025 0.25025 0.00000 1.00000
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