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LaNdSmTh

Alexandria ALEX

Alex-ID: agm057938643 · Space group: R3m (#160)

Basic Information

Formula
LaNdSmTh
Alex-ID
agm057938643
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
137.53
ų
Cell a
12.1323
Å
Cell b
12.1323
Å
Cell c
12.1323
Å
α angle
17.28
°
β angle
17.28
°
γ angle
17.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdSmTh
La
1.00 · 25.0%
Nd
1.00 · 25.0%
Sm
1.00 · 25.0%
Th
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
0.0235
eV/atom
Corrected total energy
-21.7517
eV
Raw total energy
-21.7517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6936
Total magnetisation
0.0139
μB

Additional Information

Prototype ID

ABCD_1531_spg160

Decomposition

La3Nd5 LaNd3Sm4 La3NdSm4 LaTh4

Computed at

2025-04-15 19:06:33

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: agm057938643).

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 agm057938643
data_agm057938643
_cell_length_a     12.13228
_cell_length_b     12.13228
_cell_length_c     12.13228
_cell_angle_alpha  17.28265
_cell_angle_beta   17.28265
_cell_angle_gamma  17.28265
_cell_volume       137.53113
_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 0.39976 0.39976 0.39976 1.00000
  Nd1 Nd 0.97755 0.97755 0.97755 1.00000
  Sm1 Sm 0.15213 0.15213 0.15213 1.00000
  Th1 Th 0.56472 0.56472 0.56472 1.00000
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