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La4Ce2PrNd

Alexandria ALEX

Alex-ID: agm021517455 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La4Ce2PrNd
Alex-ID
agm021517455
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.67
ų
Cell a
6.3178
Å
Cell b
6.3178
Å
Cell c
10.3457
Å
α angle
65.83
°
β angle
114.17
°
γ angle
131.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ce2PrNd
La
4.00 · 50.0%
Ce
2.00 · 25.0%
Pr
1.00 · 12.5%
Nd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
0.0798
eV/atom
Corrected total energy
-40.4958
eV
Raw total energy
-40.4958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
21.0108
Total magnetisation
2.5049
μB

Additional Information

Prototype ID

ABC2D4_652_spg12

Decomposition

La2Pr La2Nd Ce

Computed at

2025-07-01 03:11:53

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: agm021517455).

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 agm021517455
data_agm021517455
_cell_length_a     6.31778
_cell_length_b     6.31778
_cell_length_c     10.34569
_cell_angle_alpha  65.83380
_cell_angle_beta   114.16620
_cell_angle_gamma  131.66853
_cell_volume       275.67221
_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
  La1 La 0.24987 0.75013 0.87456 1.00000
  La2 La 0.74988 0.25012 0.62455 1.00000
  La3 La 0.75013 0.24987 0.12544 1.00000
  La4 La 0.25012 0.74988 0.37545 1.00000
  Ce1 Ce 0.50012 0.49988 0.74931 1.00000
  Ce2 Ce 0.49988 0.50012 0.25069 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
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