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CePr5Nd8

Alexandria ALEX

Alex-ID: agm006111932 · Space group: C2 (#5)

Basic Information

Formula
CePr5Nd8
Alex-ID
agm006111932
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
505.38
ų
Cell a
8.9945
Å
Cell b
8.6674
Å
Cell c
8.9944
Å
α angle
116.92
°
β angle
97.02
°
γ angle
117.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr5Nd8
Ce
1.00 · 7.1%
Pr
5.00 · 35.7%
Nd
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1954
eV/atom
Formation energy
0.1952
eV/atom
Corrected total energy
-65.3004
eV
Raw total energy
-65.3003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
23.9405
Total magnetisation
0.9587
μB

Additional Information

Prototype ID

AB5C8_130_spg5

Decomposition

PrNd2 Ce Pr

Computed at

2023-08-11 06:07:04.070696

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: agm006111932).

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 agm006111932
data_agm006111932
_cell_length_a     8.99446
_cell_length_b     8.66743
_cell_length_c     8.99444
_cell_angle_alpha  116.91650
_cell_angle_beta   97.01770
_cell_angle_gamma  117.27430
_cell_volume       505.37683
_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 0.06242 0.50000 0.56242 1.00000
  Pr1 Pr 0.09728 0.29299 0.17033 1.00000
  Pr2 Pr 0.72168 0.82948 0.16832 1.00000
  Pr3 Pr 0.87735 0.70701 0.80429 1.00000
  Pr4 Pr 0.50992 1.00000 0.50992 1.00000
  Pr5 Pr 0.33884 0.17052 0.89220 1.00000
  Nd1 Nd 0.24125 0.68889 0.05130 1.00000
  Nd2 Nd 0.97429 0.16873 0.67396 1.00000
  Nd3 Nd 0.61556 0.21569 0.25987 1.00000
  Nd4 Nd 0.78745 0.35918 0.97134 1.00000
  Nd5 Nd 0.61216 0.64082 0.42827 1.00000
  Nd6 Nd 0.50524 0.83127 0.80556 1.00000
  Nd7 Nd 0.36240 0.31111 0.55235 1.00000
  Nd8 Nd 0.04418 0.78431 0.39987 1.00000
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