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Pr2RuC2

Alexandria ALEX

Alex-ID: agm003405271 · Space group: C2/m (#12)

Basic Information

Formula
Pr2RuC2
Alex-ID
agm003405271
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.05
ų
Cell a
5.3774
Å
Cell b
6.3480
Å
Cell c
6.9098
Å
α angle
63.31
°
β angle
67.10
°
γ angle
64.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2RuC2
Pr
4.00 · 40.0%
Ru
2.00 · 20.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-0.1211
eV/atom
Corrected total energy
-75.7940
eV
Raw total energy
-75.7940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
8.2196
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

AB2C2_44_spg12

Decomposition

Pr5Ru2 Pr7Ru4C9 PrC

Computed at

2022-02-09 22:40:57.312730

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: agm003405271).

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 agm003405271
data_agm003405271
_cell_length_a     5.37743
_cell_length_b     6.34804
_cell_length_c     6.90983
_cell_angle_alpha  63.31084
_cell_angle_beta   67.10059
_cell_angle_gamma  64.94105
_cell_volume       185.05378
_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
  Pr1 Pr 0.68326 0.25522 0.37825 1.00000
  Pr2 Pr 0.31674 0.74478 0.62175 1.00000
  Pr3 Pr 0.03694 0.71025 0.21588 1.00000
  Pr4 Pr 0.96306 0.28975 0.78412 1.00000
  Ru1 Ru 0.36649 0.13685 0.13017 1.00000
  Ru2 Ru 0.63351 0.86315 0.86983 1.00000
  C1 C 0.18133 0.24466 0.39268 1.00000
  C2 C 0.81867 0.75534 0.60732 1.00000
  C3 C 0.49110 0.22714 0.79065 1.00000
  C4 C 0.50890 0.77286 0.20935 1.00000
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