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Nd8Sm5Th

Alexandria ALEX

Alex-ID: agm006111870 · Space group: C2 (#5)

Basic Information

Formula
Nd8Sm5Th
Alex-ID
agm006111870
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
499.80
ų
Cell a
9.2173
Å
Cell b
8.9620
Å
Cell c
9.2187
Å
α angle
84.06
°
β angle
124.61
°
γ angle
123.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Sm5Th
Nd
8.00 · 57.1%
Sm
5.00 · 35.7%
Th
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1995
eV/atom
Formation energy
0.1985
eV/atom
Corrected total energy
-66.4398
eV
Raw total energy
-66.4398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_127_spg5

Decomposition

Nd3Sm5 SmTh4 Nd

Computed at

2023-08-13 20:52:12.993931

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: agm006111870).

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 agm006111870
data_agm006111870
_cell_length_a     9.21729
_cell_length_b     8.96197
_cell_length_c     9.21874
_cell_angle_alpha  84.06251
_cell_angle_beta   124.61213
_cell_angle_gamma  123.22903
_cell_volume       499.80075
_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 0.12971 0.70922 0.05581 1.00000
  Nd2 Nd 0.98704 0.05273 0.55257 1.00000
  Nd3 Nd 0.02191 0.43942 0.33304 1.00000
  Nd4 Nd 0.61366 0.37189 0.87721 1.00000
  Nd5 Nd 0.50509 0.62788 0.24184 1.00000
  Nd6 Nd 0.49981 0.94753 0.93402 1.00000
  Nd7 Nd 0.34637 0.29069 0.42050 1.00000
  Nd8 Nd 0.89356 0.56052 0.58219 1.00000
  Sm1 Sm 0.96122 0.23824 0.94657 1.00000
  Sm2 Sm 0.90163 0.81599 0.18467 1.00000
  Sm3 Sm 0.70854 0.76188 0.72293 1.00000
  Sm4 Sm 0.50135 0.00006 0.50124 1.00000
  Sm5 Sm 0.36856 0.18369 0.08597 1.00000
  Th1 Th 0.31154 0.50026 0.81143 1.00000
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