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La11Nd

Alexandria ALEX

Alex-ID: agm017759904 · Space group: P-1 (#2)

Basic Information

Formula
La11Nd
Alex-ID
agm017759904
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
436.01
ų
Cell a
6.4428
Å
Cell b
8.2807
Å
Cell c
9.1335
Å
α angle
111.37
°
β angle
90.11
°
γ angle
104.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La11Nd
La
11.00 · 91.7%
Nd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
0.0074
eV/atom
Corrected total energy
-58.8848
eV
Raw total energy
-58.8848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
24.1023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_35_spg8

Decomposition

La9Nd La

Computed at

2025-01-18 10:12:02

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: agm017759904).

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 agm017759904
data_agm017759904
_cell_length_a     6.44278
_cell_length_b     8.28066
_cell_length_c     9.13354
_cell_angle_alpha  111.37476
_cell_angle_beta   90.10615
_cell_angle_gamma  104.90435
_cell_volume       436.01451
_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 0.58353 0.75027 0.08311 1.00000
  La2 La 0.91637 0.75038 0.41682 1.00000
  La3 La 0.41647 0.24973 0.91689 1.00000
  La4 La 0.33289 0.50012 0.33414 1.00000
  La5 La 0.83353 0.99994 0.83311 1.00000
  La6 La 0.75016 0.24988 0.24998 1.00000
  La7 La 0.16647 0.00006 0.16689 1.00000
  La8 La 0.50000 0.00000 0.50000 1.00000
  La9 La 0.24984 0.75012 0.75002 1.00000
  La10 La 0.08363 0.24962 0.58318 1.00000
  La11 La 0.66711 0.49988 0.66586 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
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