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La3(Nd3Sm)2

Alexandria ALEX

Alex-ID: agm005591304 · Space group: P-1 (#2)

Basic Information

Formula
La3(Nd3Sm)2
Alex-ID
agm005591304
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
391.81
ų
Cell a
6.4092
Å
Cell b
8.2442
Å
Cell c
15.2257
Å
α angle
49.37
°
β angle
60.48
°
γ angle
97.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(Nd3Sm)2
La
3.00 · 27.3%
Nd
6.00 · 54.5%
Sm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
0.0198
eV/atom
Corrected total energy
-52.6456
eV
Raw total energy
-52.6456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_212_spg2

Decomposition

La3Nd5 LaNd3Sm4 Nd

Computed at

2023-06-12 16:08:18.033279

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: agm005591304).

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 agm005591304
data_agm005591304
_cell_length_a     6.40917
_cell_length_b     8.24417
_cell_length_c     15.22568
_cell_angle_alpha  49.37335
_cell_angle_beta   60.48040
_cell_angle_gamma  97.19629
_cell_volume       391.80651
_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
  La2 La 0.54599 0.82002 0.36259 1.00000
  La3 La 0.45401 0.17998 0.63741 1.00000
  Nd1 Nd 0.08854 0.63418 0.72889 1.00000
  Nd2 Nd 0.72744 0.08877 0.81875 1.00000
  Nd3 Nd 0.91146 0.36582 0.27112 1.00000
  Nd4 Nd 0.27256 0.91123 0.18125 1.00000
  Nd5 Nd 0.81802 0.73082 0.54525 1.00000
  Nd6 Nd 0.18198 0.26918 0.45475 1.00000
  Sm1 Sm 0.63564 0.45256 0.09067 1.00000
  Sm2 Sm 0.36436 0.54744 0.90933 1.00000
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