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Pm6RuC2

Alexandria ALEX

Alex-ID: agm003498136 · Space group: C2/m (#12)

Basic Information

Formula
Pm6RuC2
Alex-ID
agm003498136
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.20
ų
Cell a
5.1462
Å
Cell b
6.5809
Å
Cell c
8.4313
Å
α angle
67.16
°
β angle
72.23
°
γ angle
66.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6RuC2
Pm
6.00 · 66.7%
Ru
1.00 · 11.1%
C
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1417
eV/atom
Formation energy
-0.0448
eV/atom
Corrected total energy
-56.6309
eV
Raw total energy
-56.6309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
7.9514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_907_spg12

Decomposition

Pm2C3 Pm5Ru2 Pm2C

Computed at

2022-02-23 16:41:39.994297

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: agm003498136).

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 agm003498136
data_agm003498136
_cell_length_a     5.14624
_cell_length_b     6.58085
_cell_length_c     8.43127
_cell_angle_alpha  67.15754
_cell_angle_beta   72.23054
_cell_angle_gamma  66.98319
_cell_volume       238.20277
_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 0.70076 0.69810 0.90038 1.00000
  Pm2 Pm 0.29924 0.30190 0.09962 1.00000
  Pm3 Pm 0.98724 0.83246 0.19307 1.00000
  Pm4 Pm 0.34576 0.71648 0.59199 1.00000
  Pm5 Pm 0.01276 0.16754 0.80693 1.00000
  Pm6 Pm 0.65424 0.28352 0.40801 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  C1 C 0.19074 0.71806 0.90047 1.00000
  C2 C 0.80926 0.28194 0.09953 1.00000
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