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Pm4Cu3Ru

Alexandria ALEX

Alex-ID: agm003553379 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Pm4Cu3Ru
Alex-ID
agm003553379
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
185.06
ų
Cell a
3.8800
Å
Cell b
4.5023
Å
Cell c
10.5932
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Cu3Ru
Pm
4.00 · 50.0%
Cu
3.00 · 37.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.1879
eV/atom
Corrected total energy
-42.2611
eV
Raw total energy
-42.2611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

PmCu2 Pm5Ru2

Computed at

2022-03-22 10:16:33.540937

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: agm003553379).

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 agm003553379
data_agm003553379
_cell_length_a     3.88004
_cell_length_b     4.50233
_cell_length_c     10.59322
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.05507
_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 0.50000 0.50000 0.34806 1.00000
  Pm2 Pm 0.00000 0.50000 0.86916 1.00000
  Pm3 Pm 0.00000 0.00000 0.13889 1.00000
  Pm4 Pm 0.50000 0.00000 0.63953 1.00000
  Cu1 Cu 0.00000 0.50000 0.56392 1.00000
  Cu2 Cu 0.00000 0.00000 0.43241 1.00000
  Cu3 Cu 0.50000 0.00000 0.92852 1.00000
  Ru1 Ru 0.50000 0.50000 0.07950 1.00000
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