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La5Nd3Sm4

Alexandria ALEX

Alex-ID: agm005695938 · Space group: P-1 (#2)

Basic Information

Formula
La5Nd3Sm4
Alex-ID
agm005695938
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
426.23
ų
Cell a
7.3577
Å
Cell b
11.6953
Å
Cell c
13.3335
Å
α angle
151.34
°
β angle
56.34
°
γ angle
129.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Nd3Sm4
La
5.00 · 41.7%
Nd
3.00 · 25.0%
Sm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-57.6169
eV
Raw total energy
-57.6169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
21.0050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

LaNd La3NdSm4

Computed at

2023-06-29 12:49:13.499223

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: agm005695938).

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 agm005695938
data_agm005695938
_cell_length_a     7.35773
_cell_length_b     11.69533
_cell_length_c     13.33355
_cell_angle_alpha  151.33539
_cell_angle_beta   56.34125
_cell_angle_gamma  129.24540
_cell_volume       426.22987
_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 0.33450 0.66744 0.83276 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.74902 0.50052 0.00030 1.00000
  La4 La 0.25098 0.49948 0.99970 1.00000
  La5 La 0.66550 0.33256 0.16724 1.00000
  Nd1 Nd 0.58660 0.16800 0.33315 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.41340 0.83200 0.66685 1.00000
  Sm1 Sm 0.91735 0.83195 0.66677 1.00000
  Sm2 Sm 0.83590 0.67043 0.83459 1.00000
  Sm3 Sm 0.16410 0.32957 0.16541 1.00000
  Sm4 Sm 0.08265 0.16805 0.33323 1.00000
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