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Pr6Al3Cu4OsPb

Alexandria ALEX

Alex-ID: agm010625937 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Pr6Al3Cu4OsPb
Alex-ID
agm010625937
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
351.48
ų
Cell a
9.7819
Å
Cell b
9.7819
Å
Cell c
4.2415
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Al3Cu4OsPb
Pr
6.00 · 40.0%
Al
3.00 · 20.0%
Cu
4.00 · 26.7%
Os
1.00 · 6.7%
Pb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3504
eV/atom
Corrected total energy
-76.7739
eV
Raw total energy
-76.7739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

Pr6Al3Cu4OsPb

Computed at

2025-03-02 06:16:18

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: agm010625937).

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 agm010625937
data_agm010625937
_cell_length_a     9.78190
_cell_length_b     9.78190
_cell_length_c     4.24153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       351.47909
_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
  Pr1 Pr 0.35019 0.17509 0.00000 1.00000
  Pr2 Pr 0.82491 0.17509 0.00000 1.00000
  Pr3 Pr 0.82491 0.64981 0.00000 1.00000
  Pr4 Pr 0.08276 0.54138 0.50000 1.00000
  Pr5 Pr 0.45862 0.54138 0.50000 1.00000
  Pr6 Pr 0.45862 0.91724 0.50000 1.00000
  Al1 Al 0.80805 0.90403 0.50000 1.00000
  Al2 Al 0.09597 0.90403 0.50000 1.00000
  Al3 Al 0.09597 0.19195 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.63847 0.81923 0.00000 1.00000
  Cu3 Cu 0.18077 0.81923 0.00000 1.00000
  Cu4 Cu 0.18077 0.36153 0.00000 1.00000
  Os1 Os 0.33333 0.66667 0.00000 1.00000
  Pb1 Pb 0.66667 0.33333 0.50000 1.00000
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