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La6Nd

Alexandria ALEX

Alex-ID: agm011940461 · Space group: C2/m (#12)

Basic Information

Formula
La6Nd
Alex-ID
agm011940461
Elements
2
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
509.52
ų
Cell a
9.8300
Å
Cell b
9.8300
Å
Cell c
11.7103
Å
α angle
61.51
°
β angle
118.49
°
γ angle
148.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Nd
La
12.00 · 85.7%
Nd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
0.0137
eV/atom
Corrected total energy
-68.4829
eV
Raw total energy
-68.4829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
29.8562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_394_spg12

Decomposition

La9Nd La5Nd

Computed at

2025-02-05 12:19:30

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: agm011940461).

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 agm011940461
data_agm011940461
_cell_length_a     9.83003
_cell_length_b     9.83003
_cell_length_c     11.71031
_cell_angle_alpha  61.51459
_cell_angle_beta   118.48541
_cell_angle_gamma  148.78236
_cell_volume       509.51994
_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 0.96415 0.03585 0.82192 1.00000
  La2 La 0.82135 0.17865 0.10746 1.00000
  La3 La 0.17865 0.82135 0.89254 1.00000
  La4 La 0.89267 0.10733 0.46432 1.00000
  La5 La 0.03585 0.96415 0.17808 1.00000
  La6 La 0.60744 0.39256 0.03601 1.00000
  La7 La 0.39256 0.60744 0.96399 1.00000
  La8 La 0.67959 0.32041 0.39360 1.00000
  La9 La 0.32041 0.67959 0.60640 1.00000
  La10 La 0.10733 0.89267 0.53568 1.00000
  La11 La 0.75034 0.24966 0.75074 1.00000
  La12 La 0.24966 0.75034 0.24926 1.00000
  Nd1 Nd 0.46472 0.53528 0.32238 1.00000
  Nd2 Nd 0.53528 0.46472 0.67762 1.00000
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