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LaNd2Sm4Th

Alexandria ALEX

Alex-ID: agm004864962 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LaNd2Sm4Th
Alex-ID
agm004864962
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
274.71
ų
Cell a
3.6572
Å
Cell b
6.3177
Å
Cell c
12.0807
Å
α angle
79.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2Sm4Th
La
1.00 · 12.5%
Nd
2.00 · 25.0%
Sm
4.00 · 50.0%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
0.0337
eV/atom
Corrected total energy
-40.5188
eV
Raw total energy
-40.5188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_449_spg10

Decomposition

LaNd3Sm4 La3NdSm4 NdSm5 LaTh4

Computed at

2022-07-16 18:41:30.471014

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: agm004864962).

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 agm004864962
data_agm004864962
_cell_length_a     3.65718
_cell_length_b     6.31770
_cell_length_c     12.08069
_cell_angle_alpha  79.79425
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99981
_cell_volume       274.70738
_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 0.50000 0.50000 1.00000 1.00000
  Nd1 Nd 0.00000 0.00000 1.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.74685 0.74736 1.00000
  Sm2 Sm 1.00000 0.25315 0.25264 1.00000
  Sm3 Sm 0.50000 0.74234 0.25660 1.00000
  Sm4 Sm 0.50000 0.25766 0.74340 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
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