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Pr2HgRh

Alexandria ALEX

Alex-ID: agm069304878 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Pr2HgRh
Alex-ID
agm069304878
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
435.52
ų
Cell a
7.5480
Å
Cell b
7.5746
Å
Cell c
7.6175
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2HgRh
Pr
8.00 · 50.0%
Hg
4.00 · 25.0%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5656
eV/atom
Corrected total energy
-78.1712
eV
Raw total energy
-78.1712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_50_spg62

Decomposition

Pr2HgRh

Computed at

2024-11-02 22:35:46.306224

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: agm069304878).

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 agm069304878
data_agm069304878
_cell_length_a     7.54800
_cell_length_b     7.57463
_cell_length_c     7.61753
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       435.51970
_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 0.18171 0.67880 0.50316 1.00000
  Pr2 Pr 0.31829 0.17880 0.99684 1.00000
  Pr3 Pr 0.81829 0.32120 0.00316 1.00000
  Pr4 Pr 0.68171 0.82120 0.49684 1.00000
  Pr5 Pr 0.81829 0.32120 0.49684 1.00000
  Pr6 Pr 0.68171 0.82120 0.00316 1.00000
  Pr7 Pr 0.18171 0.67880 0.99684 1.00000
  Pr8 Pr 0.31829 0.17880 0.50316 1.00000
  Hg1 Hg 0.50201 0.49643 0.75000 1.00000
  Hg2 Hg 0.99799 0.99643 0.75000 1.00000
  Hg3 Hg 0.49799 0.50357 0.25000 1.00000
  Hg4 Hg 0.00201 0.00357 0.25000 1.00000
  Rh1 Rh 0.10695 0.38929 0.75000 1.00000
  Rh2 Rh 0.39305 0.88929 0.75000 1.00000
  Rh3 Rh 0.89305 0.61071 0.25000 1.00000
  Rh4 Rh 0.60695 0.11071 0.25000 1.00000
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