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La3Nd

Alexandria ALEX

Alex-ID: agm017143074 · Space group: P1 (#1)

Basic Information

Formula
La3Nd
Alex-ID
agm017143074
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
434.86
ų
Cell a
6.4381
Å
Cell b
8.2694
Å
Cell c
9.1320
Å
α angle
111.39
°
β angle
90.20
°
γ angle
104.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd
La
9.00 · 75.0%
Nd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
0.0126
eV/atom
Corrected total energy
-58.5126
eV
Raw total energy
-58.5126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
24.0103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5623_spg1

Decomposition

La2Nd La5Nd

Computed at

2025-03-01 06:59:30

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: agm017143074).

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 agm017143074
data_agm017143074
_cell_length_a     6.43808
_cell_length_b     8.26941
_cell_length_c     9.13202
_cell_angle_alpha  111.39003
_cell_angle_beta   90.19850
_cell_angle_gamma  104.92122
_cell_volume       434.85872
_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 0.45903 0.12736 0.21033 1.00000
  La2 La 0.79216 0.12758 0.54411 1.00000
  La3 La 0.04234 0.37716 0.29350 1.00000
  La4 La 0.87527 0.87797 0.12714 1.00000
  La5 La 0.12432 0.12728 0.87736 1.00000
  La6 La 0.95874 0.62746 0.71029 1.00000
  La7 La 0.54193 0.87799 0.79415 1.00000
  La8 La 0.20834 0.87765 0.46058 1.00000
  La9 La 0.70772 0.37751 0.96112 1.00000
  Nd1 Nd 0.62416 0.62779 0.37781 1.00000
  Nd2 Nd 0.29234 0.62709 0.04341 1.00000
  Nd3 Nd 0.37537 0.37747 0.62709 1.00000
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