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LaNd5Sm2Th

Alexandria ALEX

Alex-ID: agm005164430 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LaNd5Sm2Th
Alex-ID
agm005164430
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
633.67
ų
Cell a
5.7907
Å
Cell b
10.6472
Å
Cell c
10.6803
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd5Sm2Th
La
2.00 · 11.1%
Nd
10.00 · 55.6%
Sm
4.00 · 22.2%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1612
eV/atom
Formation energy
0.1571
eV/atom
Corrected total energy
-88.4891
eV
Raw total energy
-88.4891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
25.5085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

La3Nd5 LaNd3Sm4 LaTh4 Nd

Computed at

2023-01-08 06:00:48.855412

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: agm005164430).

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 agm005164430
data_agm005164430
_cell_length_a     5.79071
_cell_length_b     10.64716
_cell_length_c     10.68030
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.77957
_cell_volume       633.67491
_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 0.58682 0.17364 0.94775 1.00000
  La2 La 0.41318 0.82636 0.44775 1.00000
  Nd1 Nd 0.38589 0.77178 0.02564 1.00000
  Nd2 Nd 0.72309 0.44617 0.81715 1.00000
  Nd3 Nd 0.47915 0.95831 0.73985 1.00000
  Nd4 Nd 0.29343 0.58686 0.70385 1.00000
  Nd5 Nd 0.98398 0.96795 0.52437 1.00000
  Nd6 Nd 0.61411 0.22822 0.52564 1.00000
  Nd7 Nd 0.27691 0.55383 0.31715 1.00000
  Nd8 Nd 0.52085 0.04169 0.23985 1.00000
  Nd9 Nd 0.70657 0.41314 0.20385 1.00000
  Nd10 Nd 0.01602 0.03205 0.02437 1.00000
  Sm1 Sm 0.88428 0.76855 0.82009 1.00000
  Sm2 Sm 0.11469 0.22938 0.73197 1.00000
  Sm3 Sm 0.11572 0.23145 0.32009 1.00000
  Sm4 Sm 0.88531 0.77062 0.23197 1.00000
  Th1 Th 0.80053 0.60107 0.51330 1.00000
  Th2 Th 0.19947 0.39893 0.01330 1.00000
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