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La5(NdSm2)2

Alexandria ALEX

Alex-ID: agm005644670 · Space group: C2/m (#12)

Basic Information

Formula
La5(NdSm2)2
Alex-ID
agm005644670
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.24
ų
Cell a
3.6096
Å
Cell b
11.9251
Å
Cell c
9.2873
Å
α angle
93.83
°
β angle
101.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(NdSm2)2
La
5.00 · 45.5%
Nd
2.00 · 18.2%
Sm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
0.0693
eV/atom
Corrected total energy
-52.3132
eV
Raw total energy
-52.3132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_643_spg12

Decomposition

La2Nd La3NdSm4

Computed at

2023-06-22 00:17:54.692970

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: agm005644670).

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 agm005644670
data_agm005644670
_cell_length_a     3.60959
_cell_length_b     11.92511
_cell_length_c     9.28735
_cell_angle_alpha  93.82528
_cell_angle_beta   101.20549
_cell_angle_gamma  89.99999
_cell_volume       391.24255
_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 0.90509 0.46432 0.81018 1.00000
  La2 La 0.09491 0.53568 0.18982 1.00000
  La3 La 0.82340 0.92554 0.64681 1.00000
  La4 La 0.50000 0.00000 0.00000 1.00000
  La5 La 0.17660 0.07446 0.35319 1.00000
  Nd1 Nd 0.71630 0.35491 0.43260 1.00000
  Nd2 Nd 0.28370 0.64509 0.56740 1.00000
  Sm1 Sm 0.35921 0.19972 0.71843 1.00000
  Sm2 Sm 0.96584 0.73825 0.93169 1.00000
  Sm3 Sm 0.64079 0.80028 0.28157 1.00000
  Sm4 Sm 0.03416 0.26175 0.06831 1.00000
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