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PrIn5Hg4

Alexandria ALEX

Alex-ID: agm006129449 · Space group: P-1 (#2)

Basic Information

Formula
PrIn5Hg4
Alex-ID
agm006129449
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
283.12
ų
Cell a
4.9786
Å
Cell b
7.3375
Å
Cell c
10.7237
Å
α angle
124.05
°
β angle
114.27
°
γ angle
89.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrIn5Hg4
Pr
1.00 · 10.0%
In
5.00 · 50.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-0.0891
eV/atom
Corrected total energy
-20.9671
eV
Raw total energy
-20.9671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0426
eV
DOS at Fermi level
5.2088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_524_spg2

Decomposition

PrIn3 Hg In

Computed at

2023-10-11 10:36:29

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: agm006129449).

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 agm006129449
data_agm006129449
_cell_length_a     4.97860
_cell_length_b     7.33753
_cell_length_c     10.72368
_cell_angle_alpha  124.04586
_cell_angle_beta   114.26714
_cell_angle_gamma  89.40230
_cell_volume       283.12411
_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 0.50000 0.00000 0.00000 1.00000
  In1 In 0.18647 0.44595 0.64768 1.00000
  In2 In 0.69507 0.75554 0.67055 1.00000
  In3 In 0.30493 0.24446 0.32945 1.00000
  In4 In 0.50000 0.50000 0.00000 1.00000
  In5 In 0.81353 0.55405 0.35232 1.00000
  Hg1 Hg 0.20898 0.02417 0.66285 1.00000
  Hg2 Hg 0.03024 0.30818 0.03407 1.00000
  Hg3 Hg 0.79102 0.97583 0.33715 1.00000
  Hg4 Hg 0.96976 0.69182 0.96593 1.00000
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