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Nd4Sm3Th2

Alexandria ALEX

Alex-ID: agm005652603 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Sm3Th2
Alex-ID
agm005652603
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.50
ų
Cell a
3.6646
Å
Cell b
9.7620
Å
Cell c
9.7005
Å
α angle
115.04
°
β angle
100.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Sm3Th2
Nd
4.00 · 44.4%
Sm
3.00 · 33.3%
Th
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
0.0247
eV/atom
Corrected total energy
-47.8826
eV
Raw total energy
-47.8826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_775_spg12

Decomposition

Nd3Sm5 SmTh4 Nd

Computed at

2023-06-27 16:13:35.591369

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: agm005652603).

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 agm005652603
data_agm005652603
_cell_length_a     3.66461
_cell_length_b     9.76204
_cell_length_c     9.70053
_cell_angle_alpha  115.04110
_cell_angle_beta   100.88785
_cell_angle_gamma  90.00000
_cell_volume       307.49997
_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 0.81586 0.67680 0.63172 1.00000
  Nd2 Nd 0.18414 0.32320 0.36828 1.00000
  Nd3 Nd 0.48426 0.67095 0.96852 1.00000
  Nd4 Nd 0.51574 0.32905 0.03148 1.00000
  Sm1 Sm 0.84908 0.32392 0.69815 1.00000
  Sm2 Sm 0.15092 0.67608 0.30185 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.66899 0.99971 0.33797 1.00000
  Th2 Th 0.33101 0.00029 0.66203 1.00000
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