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Pr2Al4Cu3Hg

Alexandria ALEX

Alex-ID: agm004529656 · Space group: P-4m2 (#115)

Basic Information

Formula
Pr2Al4Cu3Hg
Alex-ID
agm004529656
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
194.22
ų
Cell a
4.3174
Å
Cell b
4.3174
Å
Cell c
10.4198
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Al4Cu3Hg
Pr
2.00 · 20.0%
Al
4.00 · 40.0%
Cu
3.00 · 30.0%
Hg
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.3624
eV/atom
Corrected total energy
-41.0152
eV
Raw total energy
-41.0152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

PrAl3Cu2 Pr3Hg5 Pr2(AlCu)5

Computed at

2022-06-21 01:25:12.867857

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: agm004529656).

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 agm004529656
data_agm004529656
_cell_length_a     4.31741
_cell_length_b     4.31741
_cell_length_c     10.41976
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.22440
_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 0.50000 0.00000 0.24341 1.00000
  Pr2 Pr 0.00000 0.50000 0.75659 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.64671 1.00000
  Al4 Al 0.00000 0.50000 0.35329 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.87859 1.00000
  Cu3 Cu 0.00000 0.50000 0.12141 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
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