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Pm2Al4Cu5

Alexandria ALEX

Alex-ID: agm003365745 · Space group: Fmmm (#69)

Basic Information

Formula
Pm2Al4Cu5
Alex-ID
agm003365745
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
195.39
ų
Cell a
5.5329
Å
Cell b
5.5043
Å
Cell c
7.9198
Å
α angle
79.89
°
β angle
69.55
°
γ angle
59.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Al4Cu5
Pm
2.00 · 18.2%
Al
4.00 · 36.4%
Cu
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1196
eV/atom
Formation energy
-0.2657
eV/atom
Corrected total energy
-48.2054
eV
Raw total energy
-48.2054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Pm2(AlCu)5 PmAl2Cu3 PmAlCu

Computed at

2022-02-04 22:42:13.826958

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: agm003365745).

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 agm003365745
data_agm003365745
_cell_length_a     5.53289
_cell_length_b     5.50435
_cell_length_c     7.91978
_cell_angle_alpha  79.88877
_cell_angle_beta   69.55499
_cell_angle_gamma  59.82832
_cell_volume       195.38511
_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 0.86050 0.00000 0.27899 1.00000
  Pm2 Pm 0.13950 0.00000 0.72101 1.00000
  Al1 Al 0.47158 0.31409 0.74276 1.00000
  Al2 Al 0.52842 0.68591 0.25724 1.00000
  Al3 Al 0.21433 0.31409 0.25724 1.00000
  Al4 Al 0.78567 0.68591 0.74276 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.25000 0.50000 0.50000 1.00000
  Cu5 Cu 0.75000 0.50000 0.50000 1.00000
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