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Pm3Al5Cu6

Alexandria ALEX

Alex-ID: agm005707273 · Space group: Immm (#71)

Basic Information

Formula
Pm3Al5Cu6
Alex-ID
agm005707273
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
249.43
ų
Cell a
4.3613
Å
Cell b
8.1197
Å
Cell c
8.1197
Å
α angle
66.33
°
β angle
74.42
°
γ angle
74.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Al5Cu6
Pm
3.00 · 21.4%
Al
5.00 · 35.7%
Cu
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.3394
eV/atom
Corrected total energy
-62.6914
eV
Raw total energy
-62.6914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0449
eV
DOS at Fermi level
7.3097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_14_spg71

Decomposition

Pm2(AlCu)5 PmAl2Cu3 PmAlCu

Computed at

2023-06-30 05:59:30.403885

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: agm005707273).

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 agm005707273
data_agm005707273
_cell_length_a     4.36130
_cell_length_b     8.11968
_cell_length_c     8.11968
_cell_angle_alpha  66.32971
_cell_angle_beta   74.42119
_cell_angle_gamma  74.42119
_cell_volume       249.42612
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.69446 0.30554 0.30554 1.00000
  Pm3 Pm 0.30554 0.69446 0.69446 1.00000
  Al1 Al 0.66464 0.68556 0.98516 1.00000
  Al2 Al 0.33536 0.31444 0.01484 1.00000
  Al3 Al 0.66464 0.98516 0.68556 1.00000
  Al4 Al 0.33536 0.01484 0.31444 1.00000
  Al5 Al 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.69273 0.30727 1.00000
  Cu2 Cu 0.50000 0.30727 0.69273 1.00000
  Cu3 Cu 0.87031 0.41077 0.84861 1.00000
  Cu4 Cu 0.12969 0.58923 0.15139 1.00000
  Cu5 Cu 0.87031 0.84861 0.41077 1.00000
  Cu6 Cu 0.12969 0.15139 0.58923 1.00000
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