Navigation

HEAS Data Platform · Materials Science Database

La4Nd5

Alexandria ALEX

Alex-ID: agm007808855 · Space group: Immm (#71)

Basic Information

Formula
La4Nd5
Alex-ID
agm007808855
Elements
2
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
325.48
ų
Cell a
9.4851
Å
Cell b
9.4851
Å
Cell c
9.4851
Å
α angle
156.99
°
β angle
97.40
°
γ angle
87.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Nd5
La
4.00 · 44.4%
Nd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
0.0315
eV/atom
Corrected total energy
-43.2879
eV
Raw total energy
-43.2878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_81_spg139

Decomposition

La3Nd5 LaNd

Computed at

2024-05-04 10:57:36.101240

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: agm007808855).

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 agm007808855
data_agm007808855
_cell_length_a     9.48510
_cell_length_b     9.48510
_cell_length_c     9.48510
_cell_angle_alpha  156.98855
_cell_angle_beta   97.39692
_cell_angle_gamma  87.18168
_cell_volume       325.47659
_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 0.95610 0.31276 0.64334 1.00000
  La2 La 0.33059 0.68724 0.64334 1.00000
  La3 La 0.04390 0.68724 0.35666 1.00000
  La4 La 0.66941 0.31276 0.35666 1.00000
  Nd1 Nd 0.37263 0.37263 0.00000 1.00000
  Nd2 Nd 0.62737 0.62737 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.70504 0.00000 0.70504 1.00000
  Nd5 Nd 0.29496 0.00000 0.29496 1.00000
Get direct link