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Pm2AlCu3

Alexandria ALEX

Alex-ID: agm005683038 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pm2AlCu3
Alex-ID
agm005683038
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
224.62
ų
Cell a
5.5251
Å
Cell b
5.5251
Å
Cell c
8.4964
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2AlCu3
Pm
4.00 · 33.3%
Al
2.00 · 16.7%
Cu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.2412
eV/atom
Corrected total energy
-54.3474
eV
Raw total energy
-54.3474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
7.9407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

PmAlCu PmCu2

Computed at

2023-08-07 03:44:34.928649

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: agm005683038).

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 agm005683038
data_agm005683038
_cell_length_a     5.52514
_cell_length_b     5.52514
_cell_length_c     8.49639
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       224.62156
_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 0.66667 0.33333 0.45220 1.00000
  Pm2 Pm 0.33333 0.66667 0.54780 1.00000
  Pm3 Pm 0.33333 0.66667 0.95220 1.00000
  Pm4 Pm 0.66667 0.33333 0.04780 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.16258 0.32516 0.25000 1.00000
  Cu2 Cu 0.32516 0.16258 0.75000 1.00000
  Cu3 Cu 0.83742 0.67484 0.75000 1.00000
  Cu4 Cu 0.16258 0.83742 0.25000 1.00000
  Cu5 Cu 0.83742 0.16258 0.75000 1.00000
  Cu6 Cu 0.67484 0.83742 0.25000 1.00000
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