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Pa3Al9Cu2

Alexandria ALEX

Alex-ID: agm005631473 · Space group: Immm (#71)

Basic Information

Formula
Pa3Al9Cu2
Alex-ID
agm005631473
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
257.84
ų
Cell a
4.2868
Å
Cell b
8.1050
Å
Cell c
8.1050
Å
α angle
76.51
°
β angle
74.67
°
γ angle
74.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Al9Cu2
Pa
3.00 · 21.4%
Al
9.00 · 64.3%
Cu
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.2180
eV/atom
Corrected total energy
-73.5777
eV
Raw total energy
-73.5777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
14.0698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_15_spg71

Decomposition

PaAl7Cu5 PaAl3 PaAl2

Computed at

2023-06-13 21:41:44.280740

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: agm005631473).

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 agm005631473
data_agm005631473
_cell_length_a     4.28682
_cell_length_b     8.10496
_cell_length_c     8.10496
_cell_angle_alpha  76.50631
_cell_angle_beta   74.66533
_cell_angle_gamma  74.66533
_cell_volume       257.83507
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.69532 0.30468 0.30468 1.00000
  Pa3 Pa 0.30468 0.69532 0.69532 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.65376 0.97847 0.71401 1.00000
  Al3 Al 0.34624 0.02153 0.28599 1.00000
  Al4 Al 0.65376 0.71401 0.97847 1.00000
  Al5 Al 0.34624 0.28599 0.02153 1.00000
  Al6 Al 0.87053 0.84993 0.40900 1.00000
  Al7 Al 0.12947 0.15007 0.59100 1.00000
  Al8 Al 0.87053 0.40900 0.84993 1.00000
  Al9 Al 0.12947 0.59100 0.15007 1.00000
  Cu1 Cu 0.50000 0.30023 0.69977 1.00000
  Cu2 Cu 0.50000 0.69977 0.30023 1.00000
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