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Pm8HgRh3I4

Alexandria ALEX

Alex-ID: agm004736635 · Space group: R-3m (#166)

Basic Information

Formula
Pm8HgRh3I4
Alex-ID
agm004736635
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
501.70
ų
Cell a
8.4830
Å
Cell b
9.4268
Å
Cell c
8.4784
Å
α angle
116.72
°
β angle
120.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8HgRh3I4
Pm
8.00 · 50.0%
Hg
1.00 · 6.3%
Rh
3.00 · 18.8%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.8456
eV/atom
Corrected total energy
-80.1503
eV
Raw total energy
-80.1503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Pm3RhI3 Pm4HgRh Pm2RhI PmHg

Computed at

2022-07-10 08:23:03.390367

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: agm004736635).

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 agm004736635
data_agm004736635
_cell_length_a     8.48300
_cell_length_b     9.42677
_cell_length_c     8.47839
_cell_angle_alpha  116.71884
_cell_angle_beta   120.01799
_cell_angle_gamma  90.00000
_cell_volume       501.70483
_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 0.24033 0.68813 0.94816 1.00000
  Pm2 Pm 0.24020 0.68822 0.48040 1.00000
  Pm3 Pm 0.27027 0.31121 0.54053 1.00000
  Pm4 Pm 0.70783 0.68813 0.94816 1.00000
  Pm5 Pm 0.29217 0.31187 0.05184 1.00000
  Pm6 Pm 0.72973 0.68879 0.45947 1.00000
  Pm7 Pm 0.75980 0.31178 0.51960 1.00000
  Pm8 Pm 0.75967 0.31187 0.05184 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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