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Nd5Sm8Th

Alexandria ALEX

Alex-ID: agm006111863 · Space group: I-4 (#82)

Basic Information

Formula
Nd5Sm8Th
Alex-ID
agm006111863
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
491.23
ų
Cell a
8.6121
Å
Cell b
8.6125
Å
Cell c
8.6121
Å
α angle
110.54
°
β angle
107.35
°
γ angle
110.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sm8Th
Nd
5.00 · 35.7%
Sm
8.00 · 57.1%
Th
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2755
eV/atom
Formation energy
0.2743
eV/atom
Corrected total energy
-65.2325
eV
Raw total energy
-65.2325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.9815
Total magnetisation
0.0057
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Nd3Sm5 SmTh4 Nd

Computed at

2023-08-13 17:31:39.446439

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: agm006111863).

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 agm006111863
data_agm006111863
_cell_length_a     8.61210
_cell_length_b     8.61247
_cell_length_c     8.61211
_cell_angle_alpha  110.54215
_cell_angle_beta   107.34610
_cell_angle_gamma  110.54428
_cell_volume       491.23358
_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
  Nd1 Nd 0.02770 0.31951 0.12933 1.00000
  Nd2 Nd 0.87064 0.89835 0.19016 1.00000
  Nd3 Nd 0.80982 0.68049 0.70819 1.00000
  Nd4 Nd 0.50000 0.00000 0.50000 1.00000
  Nd5 Nd 0.29181 0.10165 0.97230 1.00000
  Sm1 Sm 0.16062 0.73060 0.06794 1.00000
  Sm2 Sm 0.93206 0.09267 0.66265 1.00000
  Sm3 Sm 0.73843 0.25984 0.34176 1.00000
  Sm4 Sm 0.65824 0.39666 0.91807 1.00000
  Sm5 Sm 0.52141 0.60334 0.26158 1.00000
  Sm6 Sm 0.56997 0.90733 0.83939 1.00000
  Sm7 Sm 0.33734 0.26940 0.43002 1.00000
  Sm8 Sm 0.08193 0.74016 0.47859 1.00000
  Th1 Th 0.25002 0.50000 0.75002 1.00000
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