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Pm3RhCl3

Alexandria ALEX

Alex-ID: agm045264741 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm3RhCl3
Alex-ID
agm045264741
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
415.85
ų
Cell a
8.6747
Å
Cell b
4.0235
Å
Cell c
11.9169
Å
α angle
90.00
°
β angle
88.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3RhCl3
Pm
6.00 · 42.9%
Rh
2.00 · 14.3%
Cl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-1.7970
eV/atom
Corrected total energy
-75.8880
eV
Raw total energy
-75.8880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
8.9089
Total magnetisation
0.0603
μB

Additional Information

Prototype ID

AB3C3_108_spg11

Decomposition

Pm3RhCl3

Computed at

2024-12-31 01:24:40

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: agm045264741).

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 agm045264741
data_agm045264741
_cell_length_a     8.67466
_cell_length_b     4.02354
_cell_length_c     11.91686
_cell_angle_alpha  90.00000
_cell_angle_beta   88.87617
_cell_angle_gamma  90.00000
_cell_volume       415.85222
_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 0.31302 0.75000 0.38766 1.00000
  Pm2 Pm 0.68698 0.25000 0.61234 1.00000
  Pm3 Pm 0.87094 0.75000 0.36615 1.00000
  Pm4 Pm 0.12906 0.25000 0.63385 1.00000
  Pm5 Pm 0.88265 0.75000 0.84646 1.00000
  Pm6 Pm 0.11735 0.25000 0.15354 1.00000
  Rh1 Rh 0.90999 0.75000 0.61164 1.00000
  Rh2 Rh 0.09001 0.25000 0.38836 1.00000
  Cl1 Cl 0.41008 0.75000 0.62530 1.00000
  Cl2 Cl 0.58992 0.25000 0.37470 1.00000
  Cl3 Cl 0.88636 0.75000 0.10408 1.00000
  Cl4 Cl 0.11364 0.25000 0.89592 1.00000
  Cl5 Cl 0.34897 0.75000 0.14321 1.00000
  Cl6 Cl 0.65103 0.25000 0.85679 1.00000
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