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Pm3Ru2

Alexandria ALEX

Alex-ID: agm003286641 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Ru2
Alex-ID
agm003286641
Elements
2
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.82
ų
Cell a
4.8955
Å
Cell b
7.7819
Å
Cell c
10.4206
Å
α angle
90.50
°
β angle
90.00
°
γ angle
108.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ru2
Pm
9.00 · 60.0%
Ru
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
-0.1268
eV/atom
Corrected total energy
-100.3129
eV
Raw total energy
-100.3129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_775_spg12

Decomposition

PmRu2 Pm5Ru2

Computed at

2022-01-15 16:47:21.680098

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: agm003286641).

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 agm003286641
data_agm003286641
_cell_length_a     4.89545
_cell_length_b     7.78189
_cell_length_c     10.42060
_cell_angle_alpha  90.49660
_cell_angle_beta   90.00000
_cell_angle_gamma  108.33313
_cell_volume       376.81658
_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 0.83266 0.66531 0.01241 1.00000
  Pm2 Pm 0.16734 0.33469 0.98759 1.00000
  Pm3 Pm 0.83887 0.67773 0.34401 1.00000
  Pm4 Pm 0.16113 0.32227 0.65599 1.00000
  Pm5 Pm 0.17160 0.34320 0.32217 1.00000
  Pm6 Pm 0.82840 0.65680 0.67783 1.00000
  Pm7 Pm 0.50261 0.00522 0.33436 1.00000
  Pm8 Pm 0.49739 0.99478 0.66564 1.00000
  Pm9 Pm 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.66786 0.33571 0.49607 1.00000
  Ru2 Ru 0.33214 0.66429 0.50393 1.00000
  Ru3 Ru 0.66758 0.33516 0.16333 1.00000
  Ru4 Ru 0.33242 0.66484 0.83667 1.00000
  Ru5 Ru 0.00175 0.00351 0.16671 1.00000
  Ru6 Ru 0.99825 0.99649 0.83329 1.00000
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