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La7Nd4

Alexandria ALEX

Alex-ID: agm026972712 · Space group: C2/m (#12)

Basic Information

Formula
La7Nd4
Alex-ID
agm026972712
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.45
ų
Cell a
12.2965
Å
Cell b
12.2965
Å
Cell c
9.0623
Å
α angle
75.99
°
β angle
104.01
°
γ angle
162.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Nd4
La
7.00 · 63.6%
Nd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
0.0091
eV/atom
Corrected total energy
-53.4815
eV
Raw total energy
-53.4815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7_377_spg12

Decomposition

La2Nd LaNd

Computed at

2025-03-29 09:11:36

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: agm026972712).

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 agm026972712
data_agm026972712
_cell_length_a     12.29655
_cell_length_b     12.29655
_cell_length_c     9.06232
_cell_angle_alpha  75.98791
_cell_angle_beta   104.01209
_cell_angle_gamma  162.59257
_cell_volume       397.44775
_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 0.04551 0.95449 0.86462 1.00000
  La2 La 0.95449 0.04551 0.13538 1.00000
  La3 La 0.40911 0.59089 0.77291 1.00000
  La4 La 0.50000 0.50000 0.50000 1.00000
  La5 La 0.59089 0.40911 0.22709 1.00000
  La6 La 0.22735 0.77265 0.31823 1.00000
  La7 La 0.77265 0.22735 0.68177 1.00000
  Nd1 Nd 0.68221 0.31779 0.95446 1.00000
  Nd2 Nd 0.13691 0.86309 0.59157 1.00000
  Nd3 Nd 0.31779 0.68221 0.04554 1.00000
  Nd4 Nd 0.86309 0.13691 0.40843 1.00000
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