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Pr(InHg)3

Alexandria ALEX

Alex-ID: agm005993690 · Space group: C2/m (#12)

Basic Information

Formula
Pr(InHg)3
Alex-ID
agm005993690
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.02
ų
Cell a
7.4065
Å
Cell b
7.4066
Å
Cell c
6.9390
Å
α angle
87.81
°
β angle
87.81
°
γ angle
94.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(InHg)3
Pr
2.00 · 14.3%
In
6.00 · 42.9%
Hg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
-0.1401
eV/atom
Corrected total energy
-30.3131
eV
Raw total energy
-30.3131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0505
eV
DOS at Fermi level
6.4873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

PrIn3 Hg

Computed at

2023-08-06 01:02:59.175979

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: agm005993690).

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 agm005993690
data_agm005993690
_cell_length_a     7.40655
_cell_length_b     7.40655
_cell_length_c     6.93898
_cell_angle_alpha  87.80639
_cell_angle_beta   87.80642
_cell_angle_gamma  94.21366
_cell_volume       379.02190
_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 0.28588 0.28588 0.98873 1.00000
  Pr2 Pr 0.71412 0.71412 0.01127 1.00000
  In1 In 0.22632 0.22632 0.49001 1.00000
  In2 In 0.35453 0.64547 0.50000 1.00000
  In3 In 0.64547 0.35453 0.50000 1.00000
  In4 In 0.25803 0.74197 1.00000 1.00000
  In5 In 0.74197 0.25803 0.00000 1.00000
  In6 In 0.77368 0.77368 0.50999 1.00000
  Hg1 Hg 0.00196 0.00196 0.77222 1.00000
  Hg2 Hg 0.49016 0.99809 0.26650 1.00000
  Hg3 Hg 0.99809 0.49016 0.26650 1.00000
  Hg4 Hg 0.50984 0.00191 0.73350 1.00000
  Hg5 Hg 0.00191 0.50984 0.73350 1.00000
  Hg6 Hg 0.99804 0.99804 0.22778 1.00000
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