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RbPr4Hg5

Alexandria ALEX

Alex-ID: agm006117514 · Space group: P4/mmm (#123)

Basic Information

Formula
RbPr4Hg5
Alex-ID
agm006117514
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
309.52
ų
Cell a
3.8922
Å
Cell b
3.8922
Å
Cell c
20.4317
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPr4Hg5
Rb
1.00 · 10.0%
Pr
4.00 · 40.0%
Hg
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.3711
eV/atom
Corrected total energy
-25.6191
eV
Raw total energy
-25.6191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9776
Total magnetisation
1.3327
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Pr3Hg4 Rb3Hg PrHg

Computed at

2023-10-17 22:38:26

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: agm006117514).

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 agm006117514
data_agm006117514
_cell_length_a     3.89219
_cell_length_b     3.89219
_cell_length_c     20.43170
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.52256
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.21814 1.00000
  Pr2 Pr 0.00000 0.00000 0.40637 1.00000
  Pr3 Pr 0.00000 0.00000 0.59363 1.00000
  Pr4 Pr 0.00000 0.00000 0.78186 1.00000
  Hg1 Hg 0.50000 0.50000 0.13087 1.00000
  Hg2 Hg 0.50000 0.50000 0.31221 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Hg4 Hg 0.50000 0.50000 0.68779 1.00000
  Hg5 Hg 0.50000 0.50000 0.86913 1.00000
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