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Pr6Fe2Hg

Alexandria ALEX

Alex-ID: agm005707553 · Space group: Immm (#71)

Basic Information

Formula
Pr6Fe2Hg
Alex-ID
agm005707553
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
509.81
ų
Cell a
8.7206
Å
Cell b
8.7206
Å
Cell c
8.7207
Å
α angle
107.58
°
β angle
111.81
°
γ angle
109.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Fe2Hg
Pr
12.00 · 66.7%
Fe
4.00 · 22.2%
Hg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-0.0181
eV/atom
Corrected total energy
-92.3059
eV
Raw total energy
-92.3059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
20.0142
Total magnetisation
3.1064
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Pr2Hg Pr Fe

Computed at

2023-07-07 01:58:35.778105

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: agm005707553).

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 agm005707553
data_agm005707553
_cell_length_a     8.72057
_cell_length_b     8.72057
_cell_length_c     8.72068
_cell_angle_alpha  107.57620
_cell_angle_beta   111.81084
_cell_angle_gamma  109.05489
_cell_volume       509.80728
_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 0.53689 0.81816 0.71873 1.00000
  Pr2 Pr 0.46311 0.18184 0.28127 1.00000
  Pr3 Pr 0.09943 0.81816 0.28127 1.00000
  Pr4 Pr 0.90057 0.18184 0.71873 1.00000
  Pr5 Pr 0.79687 0.03141 0.23454 1.00000
  Pr6 Pr 0.20313 0.96859 0.76546 1.00000
  Pr7 Pr 0.20313 0.43767 0.23454 1.00000
  Pr8 Pr 0.79687 0.56233 0.76546 1.00000
  Pr9 Pr 0.68789 0.32786 0.01575 1.00000
  Pr10 Pr 0.31211 0.67214 0.98425 1.00000
  Pr11 Pr 0.31211 0.32785 0.63996 1.00000
  Pr12 Pr 0.68789 0.67215 0.36004 1.00000
  Fe1 Fe 0.50000 0.10588 0.60588 1.00000
  Fe2 Fe 0.50001 0.89412 0.39412 1.00000
  Fe3 Fe 0.66590 0.66590 0.00000 1.00000
  Fe4 Fe 0.33410 0.33410 1.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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