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La3Nd3Sm2

Alexandria ALEX

Alex-ID: agm011494765 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La3Nd3Sm2
Alex-ID
agm011494765
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.37
ų
Cell a
8.2764
Å
Cell b
8.2764
Å
Cell c
6.3973
Å
α angle
74.94
°
β angle
74.94
°
γ angle
126.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd3Sm2
La
3.00 · 37.5%
Nd
3.00 · 37.5%
Sm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
0.0216
eV/atom
Corrected total energy
-38.3734
eV
Raw total energy
-38.3734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
16.0192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1500_spg12

Decomposition

La3Nd5 La3NdSm4

Computed at

2024-04-22 15:01:15.491034

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: agm011494765).

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 agm011494765
data_agm011494765
_cell_length_a     8.27644
_cell_length_b     8.27644
_cell_length_c     6.39727
_cell_angle_alpha  74.94329
_cell_angle_beta   74.94329
_cell_angle_gamma  126.86783
_cell_volume       285.37275
_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 0.62540 0.37460 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.37460 0.62540 0.00000 1.00000
  Nd1 Nd 0.12612 0.87388 0.00000 1.00000
  Nd2 Nd 0.87388 0.12612 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.24993 0.75007 0.50000 1.00000
  Sm2 Sm 0.75007 0.24993 0.50000 1.00000
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