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Pm6CuRu2

Alexandria ALEX

Alex-ID: agm003487906 · Space group: C2/m (#12)

Basic Information

Formula
Pm6CuRu2
Alex-ID
agm003487906
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.79
ų
Cell a
4.2658
Å
Cell b
6.2165
Å
Cell c
11.2310
Å
α angle
106.42
°
β angle
90.00
°
γ angle
110.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6CuRu2
Pm
6.00 · 66.7%
Cu
1.00 · 11.1%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1355
eV/atom
Formation energy
-0.0942
eV/atom
Corrected total energy
-52.0634
eV
Raw total energy
-52.0634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0636
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C6_1027_spg12

Decomposition

PmCu Pm5Ru2

Computed at

2022-02-24 12:24:51.834821

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: agm003487906).

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 agm003487906
data_agm003487906
_cell_length_a     4.26582
_cell_length_b     6.21652
_cell_length_c     11.23096
_cell_angle_alpha  106.41756
_cell_angle_beta   90.00000
_cell_angle_gamma  110.06611
_cell_volume       266.78503
_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 0.00469 0.00939 0.76050 1.00000
  Pm2 Pm 0.66795 0.33591 0.08284 1.00000
  Pm3 Pm 0.33205 0.66409 0.91716 1.00000
  Pm4 Pm 0.67222 0.34444 0.58998 1.00000
  Pm5 Pm 0.32778 0.65556 0.41002 1.00000
  Pm6 Pm 0.99531 0.99061 0.23950 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.66591 0.33182 0.82754 1.00000
  Ru2 Ru 0.33409 0.66818 0.17246 1.00000
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