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LaNd8

Alexandria ALEX

Alex-ID: agm003300331 · Space group: I4/mmm (#139)

Basic Information

Formula
LaNd8
Alex-ID
agm003300331
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
320.41
ų
Cell a
5.2238
Å
Cell b
8.2559
Å
Cell c
8.2559
Å
α angle
84.26
°
β angle
71.56
°
γ angle
71.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd8
La
1.00 · 11.1%
Nd
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
0.0178
eV/atom
Corrected total energy
-42.9465
eV
Raw total energy
-42.9465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

La3Nd5 Nd

Computed at

2022-01-17 21:13:35.149685

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: agm003300331).

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 agm003300331
data_agm003300331
_cell_length_a     5.22378
_cell_length_b     8.25589
_cell_length_c     8.25589
_cell_angle_alpha  84.25576
_cell_angle_beta   71.55664
_cell_angle_gamma  71.55664
_cell_volume       320.41464
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.33268 0.00000 0.33464 1.00000
  Nd2 Nd 0.66732 1.00000 0.66536 1.00000
  Nd3 Nd 0.66732 0.66536 1.00000 1.00000
  Nd4 Nd 1.00000 0.66598 0.33402 1.00000
  Nd5 Nd 0.33402 0.66598 0.66598 1.00000
  Nd6 Nd 0.66598 0.33402 0.33402 1.00000
  Nd7 Nd 0.00000 0.33402 0.66598 1.00000
  Nd8 Nd 0.33268 0.33464 0.00000 1.00000
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