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LaNd7

Alexandria ALEX

Alex-ID: agm017363674 · Space group: C2/m (#12)

Basic Information

Formula
LaNd7
Alex-ID
agm017363674
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.75
ų
Cell a
12.4834
Å
Cell b
12.4834
Å
Cell c
6.4303
Å
α angle
75.08
°
β angle
104.92
°
γ angle
162.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd7
La
1.00 · 12.5%
Nd
7.00 · 87.5%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
0.0001
eV/atom
Corrected total energy
-38.3334
eV
Raw total energy
-38.3334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0387
eV
DOS at Fermi level
9.3933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_155_spg2

Decomposition

La3Nd5 Nd

Computed at

2025-02-05 12:42:50

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: agm017363674).

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 agm017363674
data_agm017363674
_cell_length_a     12.48338
_cell_length_b     12.48338
_cell_length_c     6.43026
_cell_angle_alpha  75.07758
_cell_angle_beta   104.92242
_cell_angle_gamma  162.88300
_cell_volume       284.75373
_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 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.62569 0.37431 0.29004 1.00000
  Nd3 Nd 0.37431 0.62569 0.70996 1.00000
  Nd4 Nd 0.87480 0.12520 0.21065 1.00000
  Nd5 Nd 0.12520 0.87480 0.78935 1.00000
  Nd6 Nd 0.74978 0.25022 0.75003 1.00000
  Nd7 Nd 0.25022 0.74978 0.24997 1.00000
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