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La3CeNd4

Alexandria ALEX

Alex-ID: agm024897836 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La3CeNd4
Alex-ID
agm024897836
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.52
ų
Cell a
6.3665
Å
Cell b
6.3665
Å
Cell c
10.4264
Å
α angle
65.83
°
β angle
114.17
°
γ angle
131.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3CeNd4
La
3.00 · 37.5%
Ce
1.00 · 12.5%
Nd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
0.0470
eV/atom
Corrected total energy
-39.4297
eV
Raw total energy
-39.4297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
16.1991
Total magnetisation
1.0258
μB

Additional Information

Prototype ID

AB3C4_447_spg12

Decomposition

La3Nd5 Ce LaNd

Computed at

2025-07-01 03:09:03

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: agm024897836).

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 agm024897836
data_agm024897836
_cell_length_a     6.36654
_cell_length_b     6.36654
_cell_length_c     10.42642
_cell_angle_alpha  65.83150
_cell_angle_beta   114.16850
_cell_angle_gamma  131.81551
_cell_volume       281.51718
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.50066 0.49934 0.74393 1.00000
  La3 La 0.49934 0.50066 0.25607 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.24801 0.75199 0.87073 1.00000
  Nd2 Nd 0.74842 0.25158 0.62117 1.00000
  Nd3 Nd 0.75199 0.24801 0.12927 1.00000
  Nd4 Nd 0.25158 0.74842 0.37883 1.00000
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