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La2CeNd4

Alexandria ALEX

Alex-ID: agm011291891 · Space group: C2/m (#12)

Basic Information

Formula
La2CeNd4
Alex-ID
agm011291891
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.95
ų
Cell a
8.8265
Å
Cell b
8.8265
Å
Cell c
9.0910
Å
α angle
61.13
°
β angle
118.87
°
γ angle
156.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CeNd4
La
2.00 · 28.6%
Ce
1.00 · 14.3%
Nd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
0.0614
eV/atom
Corrected total energy
-34.4484
eV
Raw total energy
-34.4484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
11.7345
Total magnetisation
0.7803
μB

Additional Information

Prototype ID

AB2C4_2900_spg2

Decomposition

La3Nd5 Nd Ce

Computed at

2025-06-22 19:23:14

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: agm011291891).

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 agm011291891
data_agm011291891
_cell_length_a     8.82648
_cell_length_b     8.82648
_cell_length_c     9.09103
_cell_angle_alpha  61.12555
_cell_angle_beta   118.87445
_cell_angle_gamma  156.57429
_cell_volume       244.95100
_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 0.63966 0.36034 0.35059 1.00000
  La2 La 0.36034 0.63966 0.64941 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.70453 0.29547 0.78571 1.00000
  Nd2 Nd 0.29547 0.70453 0.21429 1.00000
  Nd3 Nd 0.06935 0.93065 0.92258 1.00000
  Nd4 Nd 0.93065 0.06935 0.07742 1.00000
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