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Pm6Ni2RuCl3

Alexandria ALEX

Alex-ID: agm004599313 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Ni2RuCl3
Alex-ID
agm004599313
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.56
ų
Cell a
4.0187
Å
Cell b
8.8155
Å
Cell c
9.6761
Å
α angle
110.75
°
β angle
101.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Ni2RuCl3
Pm
6.00 · 50.0%
Ni
2.00 · 16.7%
Ru
1.00 · 8.3%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-1.0761
eV/atom
Corrected total energy
-66.0221
eV
Raw total energy
-66.0221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_196_spg12

Decomposition

Pm3RuCl3 Pm3NiCl3 PmNi Pm5Ru2

Computed at

2022-06-27 00:31:20.140512

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: agm004599313).

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 agm004599313
data_agm004599313
_cell_length_a     4.01869
_cell_length_b     8.81547
_cell_length_c     9.67609
_cell_angle_alpha  110.74781
_cell_angle_beta   101.98531
_cell_angle_gamma  90.00000
_cell_volume       312.55754
_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 0.34456 0.88584 0.68911 1.00000
  Pm2 Pm 0.67419 0.56008 0.34839 1.00000
  Pm3 Pm 0.65544 0.11416 0.31089 1.00000
  Pm4 Pm 0.01049 0.22497 0.02098 1.00000
  Pm5 Pm 0.98951 0.77503 0.97902 1.00000
  Pm6 Pm 0.32581 0.43992 0.65161 1.00000
  Ni1 Ni 0.82936 0.65542 0.65873 1.00000
  Ni2 Ni 0.17064 0.34458 0.34127 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.83426 0.16830 0.66853 1.00000
  Cl3 Cl 0.16574 0.83170 0.33147 1.00000
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