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Pr9In2Hg

Alexandria ALEX

Alex-ID: agm005895085 · Space group: P4/mmm (#123)

Basic Information

Formula
Pr9In2Hg
Alex-ID
agm005895085
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
377.32
ų
Cell a
5.0176
Å
Cell b
5.0176
Å
Cell c
14.9872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr9In2Hg
Pr
9.00 · 75.0%
In
2.00 · 16.7%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.2314
eV/atom
Corrected total energy
-51.7321
eV
Raw total energy
-51.7321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8987
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

Pr2Hg Pr3In Pr

Computed at

2023-07-24 09:03:48.196804

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: agm005895085).

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 agm005895085
data_agm005895085
_cell_length_a     5.01758
_cell_length_b     5.01758
_cell_length_c     14.98719
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.31947
_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 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.33106 1.00000
  Pr3 Pr 0.50000 0.50000 0.66894 1.00000
  Pr4 Pr 0.50000 0.00000 0.16576 1.00000
  Pr5 Pr 0.50000 0.00000 0.50000 1.00000
  Pr6 Pr 0.50000 0.00000 0.83424 1.00000
  Pr7 Pr 0.00000 0.50000 0.16576 1.00000
  Pr8 Pr 0.00000 0.50000 0.50000 1.00000
  Pr9 Pr 0.00000 0.50000 0.83424 1.00000
  In1 In 0.00000 0.00000 0.33229 1.00000
  In2 In 0.00000 0.00000 0.66771 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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