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PmPr3Ru2

Alexandria ALEX

Alex-ID: agm017603564 · Space group: C2/m (#12)

Basic Information

Formula
PmPr3Ru2
Alex-ID
agm017603564
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.81
ų
Cell a
8.3633
Å
Cell b
8.3633
Å
Cell c
12.5497
Å
α angle
56.35
°
β angle
123.65
°
γ angle
150.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr3Ru2
Pm
2.00 · 16.7%
Pr
6.00 · 50.0%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.1472
eV/atom
Corrected total energy
-77.0744
eV
Raw total energy
-77.0744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0550
eV
DOS at Fermi level
9.2271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

Pr7Ru3 Pm5Ru2 PmRu2

Computed at

2025-04-14 07:01:20

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: agm017603564).

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 agm017603564
data_agm017603564
_cell_length_a     8.36328
_cell_length_b     8.36328
_cell_length_c     12.54967
_cell_angle_alpha  56.34721
_cell_angle_beta   123.65279
_cell_angle_gamma  150.25418
_cell_volume       356.81485
_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 0.15545 0.84455 0.74097 1.00000
  Pm2 Pm 0.84455 0.15545 0.25903 1.00000
  Pr1 Pr 0.84947 0.15053 0.76269 1.00000
  Pr2 Pr 0.15053 0.84947 0.23731 1.00000
  Pr3 Pr 0.60212 0.39788 0.94219 1.00000
  Pr4 Pr 0.39788 0.60212 0.05781 1.00000
  Pr5 Pr 0.39768 0.60232 0.55408 1.00000
  Pr6 Pr 0.60232 0.39768 0.44592 1.00000
  Ru1 Ru 0.76718 0.23282 0.92392 1.00000
  Ru2 Ru 0.23282 0.76718 0.07608 1.00000
  Ru3 Ru 0.23399 0.76601 0.57732 1.00000
  Ru4 Ru 0.76601 0.23399 0.42268 1.00000
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