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HEAS Data Platform · Materials Science Database

Pm7RhCl12

Alexandria ALEX

Alex-ID: agm005808453 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pm7RhCl12
Alex-ID
agm005808453
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
651.73
ų
Cell a
9.1884
Å
Cell b
9.1884
Å
Cell c
9.1884
Å
α angle
106.67
°
β angle
106.67
°
γ angle
106.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7RhCl12
Pm
7.00 · 35.0%
Rh
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-2.2690
eV/atom
Corrected total energy
-101.0330
eV
Raw total energy
-101.0330
eV

Electronic Structure

Indirect band gap
0.2283
eV
Direct band gap
0.2723
eV
DOS at Fermi level
4.5239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_36_spg148

Decomposition

Pm3RhCl3 Pm2Cl3 PmCl3

Computed at

2023-07-15 17:10:51.844302

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: agm005808453).

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 agm005808453
data_agm005808453
_cell_length_a     9.18836
_cell_length_b     9.18836
_cell_length_c     9.18836
_cell_angle_alpha  106.67253
_cell_angle_beta   106.67254
_cell_angle_gamma  106.67253
_cell_volume       651.72511
_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 0.98521 0.68351 0.88931 1.00000
  Pm2 Pm 0.31649 0.11069 0.01479 1.00000
  Pm3 Pm 0.11069 0.01479 0.31649 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Pm5 Pm 0.88931 0.98521 0.68351 1.00000
  Pm6 Pm 0.68351 0.88931 0.98521 1.00000
  Pm7 Pm 0.01479 0.31649 0.11069 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92136 0.31966 0.79002 1.00000
  Cl2 Cl 0.68034 0.20998 0.07864 1.00000
  Cl3 Cl 0.45895 0.17495 0.37449 1.00000
  Cl4 Cl 0.82505 0.62551 0.54105 1.00000
  Cl5 Cl 0.20998 0.07864 0.68034 1.00000
  Cl6 Cl 0.62551 0.54105 0.82505 1.00000
  Cl7 Cl 0.37449 0.45895 0.17495 1.00000
  Cl8 Cl 0.79002 0.92136 0.31966 1.00000
  Cl9 Cl 0.17495 0.37449 0.45895 1.00000
  Cl10 Cl 0.54105 0.82505 0.62551 1.00000
  Cl11 Cl 0.31966 0.79002 0.92136 1.00000
  Cl12 Cl 0.07864 0.68034 0.20998 1.00000
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