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La2Nd4Sm5

Alexandria ALEX

Alex-ID: agm005644664 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd4Sm5
Alex-ID
agm005644664
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.71
ų
Cell a
6.0054
Å
Cell b
6.4207
Å
Cell c
10.5321
Å
α angle
96.28
°
β angle
106.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd4Sm5
La
2.00 · 18.2%
Nd
4.00 · 36.4%
Sm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
0.0982
eV/atom
Corrected total energy
-51.4819
eV
Raw total energy
-51.4819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_218_spg12

Decomposition

La3Nd5 LaNd3Sm4 La3NdSm4

Computed at

2023-06-21 21:27:09.441814

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: agm005644664).

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 agm005644664
data_agm005644664
_cell_length_a     6.00540
_cell_length_b     6.42072
_cell_length_c     10.53206
_cell_angle_alpha  96.28032
_cell_angle_beta   106.56491
_cell_angle_gamma  89.99999
_cell_volume       386.70767
_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 0.40031 0.46560 0.80062 1.00000
  La2 La 0.59969 0.53440 0.19938 1.00000
  Nd1 Nd 0.30469 0.92752 0.60938 1.00000
  Nd2 Nd 0.95832 0.71779 0.91665 1.00000
  Nd3 Nd 0.69531 0.07248 0.39062 1.00000
  Nd4 Nd 0.04168 0.28221 0.08335 1.00000
  Sm1 Sm 0.78501 0.60814 0.57001 1.00000
  Sm2 Sm 0.21499 0.39186 0.42999 1.00000
  Sm3 Sm 0.87333 0.15257 0.74666 1.00000
  Sm4 Sm 0.50000 0.00000 0.00000 1.00000
  Sm5 Sm 0.12667 0.84743 0.25334 1.00000
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