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Pm3Cu3Ru2

Alexandria ALEX

Alex-ID: agm003330438 · Space group: Cmcm (#63)

Basic Information

Formula
Pm3Cu3Ru2
Alex-ID
agm003330438
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
328.52
ų
Cell a
4.2071
Å
Cell b
5.5242
Å
Cell c
15.2870
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Cu3Ru2
Pm
6.00 · 37.5%
Cu
6.00 · 37.5%
Ru
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
-0.1054
eV/atom
Corrected total energy
-92.2534
eV
Raw total energy
-92.2534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
10.6752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_130_spg63

Decomposition

PmCu2 PmCuRu Pm2CuRu

Computed at

2022-01-22 19:03:45.814718

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: agm003330438).

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 agm003330438
data_agm003330438
_cell_length_a     4.20707
_cell_length_b     5.52423
_cell_length_c     15.28697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.38222
_cell_volume       328.51669
_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 0.89517 0.79034 0.40246 1.00000
  Pm2 Pm 0.10483 0.20966 0.90246 1.00000
  Pm3 Pm 0.89517 0.79034 0.09754 1.00000
  Pm4 Pm 0.10483 0.20966 0.59754 1.00000
  Pm5 Pm 0.61170 0.22340 0.25000 1.00000
  Pm6 Pm 0.38830 0.77660 0.75000 1.00000
  Cu1 Cu 0.60675 0.21349 0.45909 1.00000
  Cu2 Cu 0.39325 0.78651 0.95909 1.00000
  Cu3 Cu 0.60675 0.21349 0.04091 1.00000
  Cu4 Cu 0.39325 0.78651 0.54091 1.00000
  Cu5 Cu 0.32221 0.64442 0.25000 1.00000
  Cu6 Cu 0.67779 0.35558 0.75000 1.00000
  Ru1 Ru 0.80680 0.61361 0.88956 1.00000
  Ru2 Ru 0.19320 0.38639 0.38956 1.00000
  Ru3 Ru 0.80680 0.61361 0.61044 1.00000
  Ru4 Ru 0.19320 0.38639 0.11044 1.00000
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