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Nd3(SmTh)2

Alexandria ALEX

Alex-ID: agm016009845 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd3(SmTh)2
Alex-ID
agm016009845
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
238.32
ų
Cell a
18.3260
Å
Cell b
18.3260
Å
Cell c
18.3260
Å
α angle
168.65
°
β angle
168.65
°
γ angle
16.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(SmTh)2
Nd
3.00 · 42.9%
Sm
2.00 · 28.6%
Th
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
0.0284
eV/atom
Corrected total energy
-38.4104
eV
Raw total energy
-38.4104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0888
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_129_spg65

Decomposition

Nd3Sm5 SmTh4 Nd

Computed at

2025-05-07 13:20:46

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: agm016009845).

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 agm016009845
data_agm016009845
_cell_length_a     18.32602
_cell_length_b     18.32602
_cell_length_c     18.32602
_cell_angle_alpha  168.65102
_cell_angle_beta   168.65102
_cell_angle_gamma  16.07634
_cell_volume       238.32219
_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 0.57297 0.57297 0.00000 1.00000
  Nd2 Nd 0.42703 0.42703 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.85279 0.85279 0.00000 1.00000
  Sm2 Sm 0.14721 0.14721 0.00000 1.00000
  Th1 Th 0.71654 0.71654 0.00000 1.00000
  Th2 Th 0.28346 0.28346 0.00000 1.00000
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