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La4Nd3Sm4

Alexandria ALEX

Alex-ID: agm005697258 · Space group: Immm (#71)

Basic Information

Formula
La4Nd3Sm4
Alex-ID
agm005697258
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
400.27
ų
Cell a
3.6584
Å
Cell b
9.6732
Å
Cell c
12.4367
Å
α angle
112.89
°
β angle
98.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Nd3Sm4
La
4.00 · 36.4%
Nd
3.00 · 27.3%
Sm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
0.1240
eV/atom
Corrected total energy
-51.5568
eV
Raw total energy
-51.5568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

La3Nd5 LaNd3Sm4 La3NdSm4

Computed at

2023-06-30 01:12:06.882846

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: agm005697258).

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 agm005697258
data_agm005697258
_cell_length_a     3.65843
_cell_length_b     9.67319
_cell_length_c     12.43671
_cell_angle_alpha  112.88597
_cell_angle_beta   98.45784
_cell_angle_gamma  90.00000
_cell_volume       400.27199
_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 0.64590 0.47566 0.29178 1.00000
  La2 La 0.35410 0.18388 0.70822 1.00000
  La3 La 0.35410 0.52434 0.70822 1.00000
  La4 La 0.64590 0.81612 0.29178 1.00000
  Nd1 Nd 0.89395 0.89395 0.78790 1.00000
  Nd2 Nd 0.10605 0.10605 0.21210 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.73660 0.23661 0.47321 1.00000
  Sm2 Sm 0.26340 0.76339 0.52679 1.00000
  Sm3 Sm 0.50000 0.81423 1.00000 1.00000
  Sm4 Sm 0.50000 0.18577 0.00000 1.00000
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