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La5Nd2

Alexandria ALEX

Alex-ID: agm007802095 · Space group: C2/m (#12)

Basic Information

Formula
La5Nd2
Alex-ID
agm007802095
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.43
ų
Cell a
8.3165
Å
Cell b
8.3165
Å
Cell c
9.0800
Å
α angle
68.33
°
β angle
68.33
°
γ angle
25.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Nd2
La
5.00 · 71.4%
Nd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
0.0068
eV/atom
Corrected total energy
-34.1342
eV
Raw total energy
-34.1342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_8_spg2

Decomposition

La2Nd La5Nd

Computed at

2024-05-04 10:43:36.460130

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: agm007802095).

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 agm007802095
data_agm007802095
_cell_length_a     8.31648
_cell_length_b     8.31648
_cell_length_c     9.08001
_cell_angle_alpha  68.32723
_cell_angle_beta   68.32723
_cell_angle_gamma  25.74283
_cell_volume       252.43482
_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 0.28573 0.28573 0.64205 1.00000
  La2 La 0.71427 0.71427 0.35795 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.57124 0.57124 0.78628 1.00000
  La5 La 0.42876 0.42876 0.21372 1.00000
  Nd1 Nd 0.85623 0.85623 0.92953 1.00000
  Nd2 Nd 0.14377 0.14377 0.07047 1.00000
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