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Pr6In5Hg

Alexandria ALEX

Alex-ID: agm006115735 · Space group: Cmmm (#65)

Basic Information

Formula
Pr6In5Hg
Alex-ID
agm006115735
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
356.94
ų
Cell a
5.5248
Å
Cell b
7.8035
Å
Cell c
8.7378
Å
α angle
90.00
°
β angle
71.35
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6In5Hg
Pr
6.00 · 50.0%
Hg
1.00 · 8.3%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.4674
eV/atom
Corrected total energy
-48.5217
eV
Raw total energy
-48.5217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4024
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

PrIn PrHg

Computed at

2023-09-17 02:11:51.850596

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: agm006115735).

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 agm006115735
data_agm006115735
_cell_length_a     5.52484
_cell_length_b     7.80346
_cell_length_c     8.73782
_cell_angle_alpha  89.99789
_cell_angle_beta   71.35420
_cell_angle_gamma  89.99352
_cell_volume       356.94040
_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 0.83447 0.75150 0.33104 1.00000
  Pr2 Pr 0.83448 0.24850 0.33104 1.00000
  Pr3 Pr 0.49999 0.24735 1.00000 1.00000
  Pr4 Pr 0.50001 0.75265 0.00000 1.00000
  Pr5 Pr 0.16552 0.75150 0.66896 1.00000
  Pr6 Pr 0.16553 0.24850 0.66896 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.66682 0.50000 0.66581 1.00000
  In2 In 0.33430 0.00000 0.33200 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.66570 1.00000 0.66800 1.00000
  In5 In 0.33318 0.50000 0.33419 1.00000
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