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Pm2Al5Cu2Ag

Alexandria ALEX

Alex-ID: agm005138729 · Space group: P4/mbm (#127)

Basic Information

Formula
Pm2Al5Cu2Ag
Alex-ID
agm005138729
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
372.63
ų
Cell a
4.1502
Å
Cell b
9.4756
Å
Cell c
9.4756
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Al5Cu2Ag
Pm
4.00 · 20.0%
Al
10.00 · 50.0%
Cu
4.00 · 20.0%
Ag
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.3815
eV/atom
Corrected total energy
-86.4302
eV
Raw total energy
-86.4302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

PmAl3Cu2 Pm3Al7Ag2 Pm3Al5Ag6 Pm2(AlCu)5

Computed at

2022-07-14 11:26:36.488583

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: agm005138729).

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 agm005138729
data_agm005138729
_cell_length_a     4.15021
_cell_length_b     9.47556
_cell_length_c     9.47556
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       372.63173
_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 0.68772 0.18772 1.00000
  Pm2 Pm 0.00000 0.31228 0.81228 1.00000
  Pm3 Pm 0.00000 0.18772 0.31228 1.00000
  Pm4 Pm 0.00000 0.81228 0.68772 1.00000
  Al1 Al 0.50000 0.20750 0.05311 1.00000
  Al2 Al 0.50000 0.79250 0.94689 1.00000
  Al3 Al 0.50000 0.05311 0.79250 1.00000
  Al4 Al 0.50000 0.70750 0.44689 1.00000
  Al5 Al 0.50000 0.94689 0.20750 1.00000
  Al6 Al 0.50000 0.29250 0.55311 1.00000
  Al7 Al 0.50000 0.55311 0.70750 1.00000
  Al8 Al 0.50000 0.44689 0.29250 1.00000
  Al9 Al 0.50000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.10530 0.60530 1.00000
  Cu2 Cu 0.00000 0.89470 0.39470 1.00000
  Cu3 Cu 0.00000 0.60530 0.89470 1.00000
  Cu4 Cu 0.00000 0.39470 0.10530 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
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