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La2(NdSm)5

Alexandria ALEX

Alex-ID: agm005648416 · Space group: C2/m (#12)

Basic Information

Formula
La2(NdSm)5
Alex-ID
agm005648416
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
420.83
ų
Cell a
5.1896
Å
Cell b
11.0176
Å
Cell c
8.2268
Å
α angle
98.61
°
β angle
71.61
°
γ angle
76.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(NdSm)5
La
2.00 · 16.7%
Nd
5.00 · 41.7%
Sm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-57.0916
eV
Raw total energy
-57.0916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
20.6170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

La3Nd5 LaNd3Sm4

Computed at

2023-06-19 01:24:06.548374

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: agm005648416).

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 agm005648416
data_agm005648416
_cell_length_a     5.18955
_cell_length_b     11.01756
_cell_length_c     8.22678
_cell_angle_alpha  98.60611
_cell_angle_beta   71.61467
_cell_angle_gamma  76.37815
_cell_volume       420.82989
_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 0.33436 0.50016 0.83112 1.00000
  La2 La 0.66564 0.49984 0.16888 1.00000
  Nd1 Nd 0.66896 0.24722 0.41486 1.00000
  Nd2 Nd 0.00160 0.24771 0.74908 1.00000
  Nd3 Nd 0.99840 0.75229 0.25092 1.00000
  Nd4 Nd 0.33104 0.75278 0.58514 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.66570 0.75225 0.91635 1.00000
  Sm3 Sm 0.33379 0.99913 0.33329 1.00000
  Sm4 Sm 0.66621 0.00087 0.66671 1.00000
  Sm5 Sm 0.33430 0.24775 0.08365 1.00000
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