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Pm5Ag(HgRh)2

Alexandria ALEX

Alex-ID: agm005139933 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pm5Ag(HgRh)2
Alex-ID
agm005139933
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
531.77
ų
Cell a
3.7688
Å
Cell b
11.8785
Å
Cell c
11.8785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Ag(HgRh)2
Pm
10.00 · 50.0%
Ag
2.00 · 10.0%
Hg
4.00 · 20.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
-0.4529
eV/atom
Corrected total energy
-93.1157
eV
Raw total energy
-93.1157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Pm11Hg9Rh4 Pm2AgRh Pm4HgRh

Computed at

2022-07-15 02:47:01.511684

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: agm005139933).

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 agm005139933
data_agm005139933
_cell_length_a     3.76877
_cell_length_b     11.87853
_cell_length_c     11.87853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       531.77060
_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 0.20014 0.08547 1.00000
  Pm2 Pm 0.50000 0.79986 0.91453 1.00000
  Pm3 Pm 0.50000 0.08547 0.79986 1.00000
  Pm4 Pm 0.50000 0.70014 0.41453 1.00000
  Pm5 Pm 0.50000 0.91453 0.20014 1.00000
  Pm6 Pm 0.50000 0.29986 0.58547 1.00000
  Pm7 Pm 0.50000 0.58547 0.70014 1.00000
  Pm8 Pm 0.50000 0.41453 0.29986 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.67227 0.17227 1.00000
  Hg2 Hg 0.00000 0.32773 0.82773 1.00000
  Hg3 Hg 0.00000 0.17227 0.32773 1.00000
  Hg4 Hg 0.00000 0.82773 0.67227 1.00000
  Rh1 Rh 0.00000 0.13099 0.63099 1.00000
  Rh2 Rh 0.00000 0.86901 0.36901 1.00000
  Rh3 Rh 0.00000 0.63099 0.86901 1.00000
  Rh4 Rh 0.00000 0.36901 0.13099 1.00000
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