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Ce8PrCu4

Alexandria ALEX

Alex-ID: agm097768532 · Space group: Cm (#8)

Basic Information

Formula
Ce8PrCu4
Alex-ID
agm097768532
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
317.83
ų
Cell a
4.3337
Å
Cell b
8.5469
Å
Cell c
9.6490
Å
α angle
116.26
°
β angle
83.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8PrCu4
Ce
8.00 · 61.5%
Pr
1.00 · 7.7%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
0.0950
eV/atom
Corrected total energy
-67.6592
eV
Raw total energy
-67.6592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
32.4671
Total magnetisation
2.1084
μB

Additional Information

Prototype ID

AB4C8_1507_spg1

Decomposition

PrCu2 Ce CeCu

Computed at

2025-06-14 01:12:03

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: agm097768532).

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 agm097768532
data_agm097768532
_cell_length_a     4.33371
_cell_length_b     8.54692
_cell_length_c     9.64904
_cell_angle_alpha  116.26429
_cell_angle_beta   83.36145
_cell_angle_gamma  90.00057
_cell_volume       317.82778
_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
  Ce1 Ce 0.78326 0.23588 0.47184 1.00000
  Ce2 Ce 0.65674 0.10677 0.77685 1.00000
  Ce3 Ce 0.75614 0.67672 0.35370 1.00000
  Ce4 Ce 0.65679 0.66998 0.77691 1.00000
  Ce5 Ce 0.10496 0.37047 0.13021 1.00000
  Ce6 Ce 0.31732 0.35639 0.71303 1.00000
  Ce7 Ce 0.10461 0.75981 0.13006 1.00000
  Ce8 Ce 0.30867 0.81939 0.63894 1.00000
  Pr1 Pr 0.50724 0.08523 0.17033 1.00000
  Cu1 Cu 0.08372 0.97354 0.94601 1.00000
  Cu2 Cu 0.27659 0.98811 0.44984 1.00000
  Cu3 Cu 0.66765 0.49589 0.99211 1.00000
  Cu4 Cu 0.27631 0.46182 0.45018 1.00000
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