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Pm5Hg2Rh

Alexandria ALEX

Alex-ID: agm003472035 · Space group: Imm2 (#44)

Basic Information

Formula
Pm5Hg2Rh
Alex-ID
agm003472035
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
225.48
ų
Cell a
7.1685
Å
Cell b
9.1542
Å
Cell c
6.7541
Å
α angle
132.67
°
β angle
122.09
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Hg2Rh
Pm
5.00 · 62.5%
Hg
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
-0.3118
eV/atom
Corrected total energy
-34.3206
eV
Raw total energy
-34.3206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
6.6358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

Pm4HgRh PmHg

Computed at

2022-03-24 18:37:21.747185

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: agm003472035).

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 agm003472035
data_agm003472035
_cell_length_a     7.16845
_cell_length_b     9.15419
_cell_length_c     6.75413
_cell_angle_alpha  132.66983
_cell_angle_beta   122.08981
_cell_angle_gamma  89.96623
_cell_volume       225.48480
_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 0.75473 0.20161 0.99897 1.00000
  Pm2 Pm 0.24394 0.20121 0.99897 1.00000
  Pm3 Pm 0.75457 0.79764 0.99862 1.00000
  Pm4 Pm 0.24435 0.79749 0.99923 1.00000
  Pm5 Pm 0.61947 0.61927 0.23854 1.00000
  Hg1 Hg 0.21239 0.71244 0.42538 1.00000
  Hg2 Hg 0.78595 0.28586 0.57070 1.00000
  Rh1 Rh 0.16159 0.16147 0.32360 1.00000
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