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La2NdCu3

Alexandria ALEX

Alex-ID: agm034154439 · Space group: Immm (#71)

Basic Information

Formula
La2NdCu3
Alex-ID
agm034154439
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
288.70
ų
Cell a
8.9047
Å
Cell b
8.9047
Å
Cell c
5.1539
Å
α angle
73.16
°
β angle
106.84
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2NdCu3
La
4.00 · 33.3%
Nd
2.00 · 16.7%
Cu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.0993
eV/atom
Corrected total energy
-55.4057
eV
Raw total energy
-55.4057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
10.2182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1321_spg12

Decomposition

NdCu LaCu

Computed at

2025-04-13 21:24:56

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: agm034154439).

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 agm034154439
data_agm034154439
_cell_length_a     8.90466
_cell_length_b     8.90466
_cell_length_c     5.15385
_cell_angle_alpha  73.15606
_cell_angle_beta   106.84394
_cell_angle_gamma  60.05434
_cell_volume       288.69906
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.83513 0.83513 0.50000 1.00000
  La4 La 0.16487 0.16487 0.50000 1.00000
  Nd1 Nd 0.66762 0.66762 0.00000 1.00000
  Nd2 Nd 0.33238 0.33238 0.00000 1.00000
  Cu1 Cu 0.74065 0.25935 0.24147 1.00000
  Cu2 Cu 0.25935 0.74065 0.75853 1.00000
  Cu3 Cu 0.08587 0.57578 0.25579 1.00000
  Cu4 Cu 0.42422 0.91413 0.25579 1.00000
  Cu5 Cu 0.57578 0.08587 0.74421 1.00000
  Cu6 Cu 0.91413 0.42422 0.74421 1.00000
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