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Pm4Ru2Cl3

Alexandria ALEX

Alex-ID: agm005692845 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm4Ru2Cl3
Alex-ID
agm005692845
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
254.38
ų
Cell a
4.0415
Å
Cell b
4.0415
Å
Cell c
17.9906
Å
α angle
90.01
°
β angle
89.99
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Ru2Cl3
Pm
4.00 · 44.4%
Ru
2.00 · 22.2%
Cl
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
-1.2295
eV/atom
Corrected total energy
-52.3809
eV
Raw total energy
-52.3809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Pm3RuCl3 Pm5Ru2 PmRu2

Computed at

2023-06-30 19:31:18.282105

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: agm005692845).

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 agm005692845
data_agm005692845
_cell_length_a     4.04147
_cell_length_b     4.04147
_cell_length_c     17.99061
_cell_angle_alpha  90.00865
_cell_angle_beta   89.99135
_cell_angle_gamma  120.03879
_cell_volume       254.38202
_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 0.33387 0.66613 0.87591 1.00000
  Pm2 Pm 0.99983 0.00017 0.30254 1.00000
  Pm3 Pm 0.00017 0.99983 0.69746 1.00000
  Pm4 Pm 0.66613 0.33387 0.12409 1.00000
  Ru1 Ru 0.66693 0.33307 0.79222 1.00000
  Ru2 Ru 0.33307 0.66693 0.20778 1.00000
  Cl1 Cl 0.66661 0.33339 0.39877 1.00000
  Cl2 Cl 0.00000 0.00000 0.00000 1.00000
  Cl3 Cl 0.33339 0.66661 0.60123 1.00000
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