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Pm5(Hg2Rh)2

Alexandria ALEX

Alex-ID: agm024391977 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pm5(Hg2Rh)2
Alex-ID
agm024391977
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
554.34
ų
Cell a
3.7391
Å
Cell b
8.1414
Å
Cell c
18.2099
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(Hg2Rh)2
Pm
10.00 · 45.5%
Hg
8.00 · 36.4%
Rh
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5787
eV/atom
Corrected total energy
-92.5310
eV
Raw total energy
-92.5310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1_spg55

Decomposition

Pm5(Hg2Rh)2

Computed at

2024-11-30 02:11:32.486696

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: agm024391977).

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 agm024391977
data_agm024391977
_cell_length_a     3.73912
_cell_length_b     8.14143
_cell_length_c     18.20992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       554.34144
_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
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.50000 0.77031 0.21585 1.00000
  Pm4 Pm 0.50000 0.22969 0.78415 1.00000
  Pm5 Pm 0.50000 0.27031 0.28415 1.00000
  Pm6 Pm 0.50000 0.72969 0.71585 1.00000
  Pm7 Pm 0.50000 0.89255 0.41141 1.00000
  Pm8 Pm 0.50000 0.10745 0.58859 1.00000
  Pm9 Pm 0.50000 0.39255 0.08859 1.00000
  Pm10 Pm 0.50000 0.60745 0.91141 1.00000
  Hg1 Hg 0.00000 0.78793 0.56330 1.00000
  Hg2 Hg 0.00000 0.21207 0.43670 1.00000
  Hg3 Hg 0.00000 0.28793 0.93670 1.00000
  Hg4 Hg 0.00000 0.71207 0.06330 1.00000
  Hg5 Hg 0.00000 0.91313 0.85147 1.00000
  Hg6 Hg 0.00000 0.08687 0.14853 1.00000
  Hg7 Hg 0.00000 0.41313 0.64853 1.00000
  Hg8 Hg 0.00000 0.58687 0.35147 1.00000
  Rh1 Rh 0.00000 0.98562 0.30273 1.00000
  Rh2 Rh 0.00000 0.01438 0.69727 1.00000
  Rh3 Rh 0.00000 0.48562 0.19727 1.00000
  Rh4 Rh 0.00000 0.51438 0.80273 1.00000
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