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La7Nd5

Alexandria ALEX

Alex-ID: agm025459285 · Space group: C2/m (#12)

Basic Information

Formula
La7Nd5
Alex-ID
agm025459285
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
434.81
ų
Cell a
17.9353
Å
Cell b
17.9353
Å
Cell c
6.4373
Å
α angle
86.47
°
β angle
93.53
°
γ angle
167.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Nd5
La
7.00 · 58.3%
Nd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
0.0079
eV/atom
Corrected total energy
-58.2591
eV
Raw total energy
-58.2591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
19.0279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_651_spg10

Decomposition

La2Nd LaNd

Computed at

2024-12-28 03:42:06

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: agm025459285).

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 agm025459285
data_agm025459285
_cell_length_a     17.93534
_cell_length_b     17.93534
_cell_length_c     6.43734
_cell_angle_alpha  86.47045
_cell_angle_beta   93.52955
_cell_angle_gamma  167.85529
_cell_volume       434.80965
_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 0.25014 0.74986 0.74934 1.00000
  La2 La 0.74986 0.25014 0.25066 1.00000
  La3 La 0.58447 0.41553 0.19227 1.00000
  La4 La 0.00000 0.00000 0.00000 1.00000
  La5 La 0.41553 0.58447 0.80773 1.00000
  La6 La 0.91563 0.08437 0.30502 1.00000
  La7 La 0.08437 0.91563 0.69498 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.16700 0.83300 0.38838 1.00000
  Nd3 Nd 0.83300 0.16700 0.61162 1.00000
  Nd4 Nd 0.66741 0.33259 0.88836 1.00000
  Nd5 Nd 0.33259 0.66741 0.11164 1.00000
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