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Pr8PaCu4

Alexandria ALEX

Alex-ID: agm098121978 · Space group: Pm (#6)

Basic Information

Formula
Pr8PaCu4
Alex-ID
agm098121978
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
365.78
ų
Cell a
3.6913
Å
Cell b
11.1023
Å
Cell c
10.5475
Å
α angle
57.80
°
β angle
90.02
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8PaCu4
Pr
8.00 · 61.5%
Pa
1.00 · 7.7%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
0.0622
eV/atom
Corrected total energy
-63.6018
eV
Raw total energy
-63.6018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_800_spg8

Decomposition

Pr Pa PrCu

Computed at

2025-06-14 01:41:56

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: agm098121978).

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 agm098121978
data_agm098121978
_cell_length_a     3.69125
_cell_length_b     11.10233
_cell_length_c     10.54751
_cell_angle_alpha  57.80228
_cell_angle_beta   90.01946
_cell_angle_gamma  90.02010
_cell_volume       365.77874
_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 0.34619 0.92569 0.36613 1.00000
  Pr2 Pr 0.34619 0.68798 0.98023 1.00000
  Pr3 Pr 0.84627 0.64299 0.70235 1.00000
  Pr4 Pr 0.84630 0.27113 0.72705 1.00000
  Pr5 Pr 0.84642 0.69836 0.27981 1.00000
  Pr6 Pr 0.34607 0.37088 0.37186 1.00000
  Pr7 Pr 0.34571 0.29723 0.03237 1.00000
  Pr8 Pr 0.34639 0.01143 0.62430 1.00000
  Pa1 Pa 0.34702 0.00608 0.02500 1.00000
  Cu1 Cu 0.84635 0.93005 0.88426 1.00000
  Cu2 Cu 0.84574 0.44851 0.12081 1.00000
  Cu3 Cu 0.34587 0.53640 0.55685 1.00000
  Cu4 Cu 0.84548 0.17329 0.32899 1.00000
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