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Nd3Sm5Th2

Alexandria ALEX

Alex-ID: agm005607255 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Nd3Sm5Th2
Alex-ID
agm005607255
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
694.62
ų
Cell a
9.0109
Å
Cell b
9.0077
Å
Cell c
11.3723
Å
α angle
119.83
°
β angle
119.83
°
γ angle
75.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm5Th2
Nd
6.00 · 30.0%
Sm
10.00 · 50.0%
Th
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2074
eV/atom
Formation energy
0.2050
eV/atom
Corrected total energy
-101.4597
eV
Raw total energy
-101.4597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
28.4344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Nd3Sm5 SmTh4 Nd

Computed at

2023-06-25 01:26:32.500815

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: agm005607255).

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 agm005607255
data_agm005607255
_cell_length_a     9.01093
_cell_length_b     9.00773
_cell_length_c     11.37233
_cell_angle_alpha  119.82674
_cell_angle_beta   119.83364
_cell_angle_gamma  75.17915
_cell_volume       694.62475
_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 0.22095 0.97095 0.94190 1.00000
  Nd2 Nd 0.77905 0.02905 0.05810 1.00000
  Nd3 Nd 0.73197 0.48229 0.25133 1.00000
  Nd4 Nd 0.26803 0.51771 0.74867 1.00000
  Nd5 Nd 0.01936 0.76904 0.25133 1.00000
  Nd6 Nd 0.98064 0.23096 0.74867 1.00000
  Sm1 Sm 0.28041 0.53041 0.06083 1.00000
  Sm2 Sm 0.71959 0.46959 0.93917 1.00000
  Sm3 Sm 0.03089 0.78089 0.56178 1.00000
  Sm4 Sm 0.53116 0.28116 0.56232 1.00000
  Sm5 Sm 0.96911 0.21911 0.43822 1.00000
  Sm6 Sm 0.46884 0.71884 0.43768 1.00000
  Sm7 Sm 0.87158 0.62066 0.74300 1.00000
  Sm8 Sm 0.12842 0.37934 0.25700 1.00000
  Sm9 Sm 0.37142 0.12234 0.74300 1.00000
  Sm10 Sm 0.62858 0.87766 0.25700 1.00000
  Th1 Th 0.75912 0.00927 0.74679 1.00000
  Th2 Th 0.24088 0.99073 0.25321 1.00000
  Th3 Th 0.48768 0.73752 0.74679 1.00000
  Th4 Th 0.51232 0.26248 0.25321 1.00000
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