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La3Nd5Sm

Alexandria ALEX

Alex-ID: agm003564641 · Space group: C2/m (#12)

Basic Information

Formula
La3Nd5Sm
Alex-ID
agm003564641
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
683.28
ų
Cell a
7.4974
Å
Cell b
7.4974
Å
Cell c
13.3103
Å
α angle
77.71
°
β angle
77.71
°
γ angle
71.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd5Sm
La
6.00 · 33.3%
Nd
10.00 · 55.6%
Sm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3861
eV/atom
Formation energy
0.3800
eV/atom
Corrected total energy
-79.8949
eV
Raw total energy
-79.8949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
30.0915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_268_spg12

Decomposition

La3Nd5 LaNd3Sm4 La3NdSm4

Computed at

2022-03-25 02:32:59.438317

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: agm003564641).

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 agm003564641
data_agm003564641
_cell_length_a     7.49738
_cell_length_b     7.49738
_cell_length_c     13.31026
_cell_angle_alpha  77.71478
_cell_angle_beta   77.71478
_cell_angle_gamma  71.11800
_cell_volume       683.27512
_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 0.56241 0.56241 0.79057 1.00000
  La2 La 0.72510 0.72510 0.54968 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  La5 La 0.43759 0.43759 0.20943 1.00000
  La6 La 0.27490 0.27490 0.45032 1.00000
  Nd1 Nd 0.97114 0.35065 0.22059 1.00000
  Nd2 Nd 0.31502 0.68498 0.00000 1.00000
  Nd3 Nd 0.73459 0.73459 0.04169 1.00000
  Nd4 Nd 0.57642 0.57642 0.38179 1.00000
  Nd5 Nd 0.42358 0.42358 0.61821 1.00000
  Nd6 Nd 0.26541 0.26541 0.95831 1.00000
  Nd7 Nd 0.35065 0.97114 0.22059 1.00000
  Nd8 Nd 0.68498 0.31502 0.00000 1.00000
  Nd9 Nd 0.02886 0.64935 0.77941 1.00000
  Nd10 Nd 0.64935 0.02886 0.77941 1.00000
  Sm1 Sm 0.12380 0.12380 0.73354 1.00000
  Sm2 Sm 0.87620 0.87620 0.26646 1.00000
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