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Pm(Al2Cu)4

Alexandria ALEX

Alex-ID: agm003672040 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm(Al2Cu)4
Alex-ID
agm003672040
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
202.16
ų
Cell a
5.1599
Å
Cell b
6.7702
Å
Cell c
6.7702
Å
α angle
81.65
°
β angle
67.60
°
γ angle
67.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Al2Cu)4
Pm
1.00 · 7.7%
Al
8.00 · 61.5%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2956
eV/atom
Corrected total energy
-55.1980
eV
Raw total energy
-55.1980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Pm(Al2Cu)4

Computed at

2022-04-20 20:34:19.241590

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: agm003672040).

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 agm003672040
data_agm003672040
_cell_length_a     5.15985
_cell_length_b     6.77020
_cell_length_c     6.77020
_cell_angle_alpha  81.65025
_cell_angle_beta   67.59994
_cell_angle_gamma  67.59994
_cell_volume       202.16062
_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
  Al1 Al 1.00000 0.34899 0.65101 1.00000
  Al2 Al 0.00000 0.65101 0.34899 1.00000
  Al3 Al 0.34899 0.65101 0.65101 1.00000
  Al4 Al 0.65101 0.34899 0.34899 1.00000
  Al5 Al 0.50000 0.78003 0.21997 1.00000
  Al6 Al 0.50000 0.21997 0.78003 1.00000
  Al7 Al 0.28003 0.21997 0.21997 1.00000
  Al8 Al 0.71997 0.78003 0.78003 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.50000 0.50000 0.00000 1.00000
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