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CePr4Nd3

Alexandria ALEX

Alex-ID: agm014352895 · Space group: C2/m (#12)

Basic Information

Formula
CePr4Nd3
Alex-ID
agm014352895
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.22
ų
Cell a
12.4711
Å
Cell b
12.4711
Å
Cell c
6.4397
Å
α angle
75.02
°
β angle
104.98
°
γ angle
162.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr4Nd3
Ce
1.00 · 12.5%
Pr
4.00 · 50.0%
Nd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
0.0408
eV/atom
Corrected total energy
-39.0607
eV
Raw total energy
-39.0607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
13.3143
Total magnetisation
1.0822
μB

Additional Information

Prototype ID

AB3C4_671_spg12

Decomposition

PrNd2 Ce Pr

Computed at

2025-07-01 20:13:08

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: agm014352895).

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 agm014352895
data_agm014352895
_cell_length_a     12.47112
_cell_length_b     12.47112
_cell_length_c     6.43971
_cell_angle_alpha  75.02094
_cell_angle_beta   104.97906
_cell_angle_gamma  162.96461
_cell_volume       283.22149
_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 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.62414 0.37586 0.79250 1.00000
  Pr2 Pr 0.37586 0.62414 0.20750 1.00000
  Pr3 Pr 0.87640 0.12360 0.71134 1.00000
  Pr4 Pr 0.12360 0.87640 0.28866 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.24952 0.75048 0.75067 1.00000
  Nd3 Nd 0.75048 0.24952 0.24933 1.00000
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