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La2Nd3Sm2

Alexandria ALEX

Alex-ID: agm012014680 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd3Sm2
Alex-ID
agm012014680
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.32
ų
Cell a
8.2574
Å
Cell b
8.2574
Å
Cell c
9.0007
Å
α angle
68.52
°
β angle
111.48
°
γ angle
154.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd3Sm2
La
2.00 · 28.6%
Nd
3.00 · 42.9%
Sm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
0.0178
eV/atom
Corrected total energy
-33.4942
eV
Raw total energy
-33.4942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_34_spg12

Decomposition

La3Nd5 LaNd3Sm4 La3NdSm4

Computed at

2025-04-18 03:32:20

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: agm012014680).

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 agm012014680
data_agm012014680
_cell_length_a     8.25744
_cell_length_b     8.25744
_cell_length_c     9.00071
_cell_angle_alpha  68.52036
_cell_angle_beta   111.47964
_cell_angle_gamma  154.22577
_cell_volume       247.31749
_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 0.14268 0.85732 0.42713 1.00000
  La2 La 0.85732 0.14268 0.57287 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.57331 0.42669 0.71785 1.00000
  Nd3 Nd 0.42669 0.57331 0.28215 1.00000
  Sm1 Sm 0.28525 0.71475 0.85912 1.00000
  Sm2 Sm 0.71475 0.28525 0.14088 1.00000
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