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Nd2Sm3Th

Alexandria ALEX

Alex-ID: agm005589166 · Space group: C2/c (#15)

Basic Information

Formula
Nd2Sm3Th
Alex-ID
agm005589166
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
408.73
ų
Cell a
6.7707
Å
Cell b
9.1370
Å
Cell c
6.7707
Å
α angle
82.28
°
β angle
84.73
°
γ angle
97.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm3Th
Nd
4.00 · 33.3%
Sm
6.00 · 50.0%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
0.1090
eV/atom
Corrected total energy
-60.9678
eV
Raw total energy
-60.9678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_857_spg15

Decomposition

Nd3Sm5 SmTh4 Nd

Computed at

2023-08-23 01:31:55.915100

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: agm005589166).

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 agm005589166
data_agm005589166
_cell_length_a     6.77073
_cell_length_b     9.13695
_cell_length_c     6.77073
_cell_angle_alpha  82.28299
_cell_angle_beta   84.72824
_cell_angle_gamma  97.71699
_cell_volume       408.72620
_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 0.87511 0.62461 0.62461 1.00000
  Nd2 Nd 0.37539 0.12461 0.12489 1.00000
  Nd3 Nd 0.62461 0.87539 0.87511 1.00000
  Nd4 Nd 0.12489 0.37539 0.37539 1.00000
  Sm1 Sm 0.58193 0.25000 0.58193 1.00000
  Sm2 Sm 0.41807 0.75000 0.41807 1.00000
  Sm3 Sm 0.16002 0.99752 0.67398 1.00000
  Sm4 Sm 0.67398 0.50248 0.16002 1.00000
  Sm5 Sm 0.32602 0.49752 0.83998 1.00000
  Sm6 Sm 0.83998 0.00248 0.32602 1.00000
  Th1 Th 0.08630 0.75000 0.08630 1.00000
  Th2 Th 0.91370 0.25000 0.91370 1.00000
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