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NdSm6Th

Alexandria ALEX

Alex-ID: agm005779303 · Space group: P-1 (#2)

Basic Information

Formula
NdSm6Th
Alex-ID
agm005779303
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
270.54
ų
Cell a
6.8532
Å
Cell b
6.6334
Å
Cell c
7.0228
Å
α angle
99.12
°
β angle
59.62
°
γ angle
89.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm6Th
Nd
1.00 · 12.5%
Sm
6.00 · 75.0%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2090
eV/atom
Formation energy
0.2073
eV/atom
Corrected total energy
-38.8775
eV
Raw total energy
-38.8775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7152
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6_253_spg12

Decomposition

SmTh4 NdSm5 Sm

Computed at

2023-07-25 00:24:27.228882

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: agm005779303).

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 agm005779303
data_agm005779303
_cell_length_a     6.85317
_cell_length_b     6.63339
_cell_length_c     7.02277
_cell_angle_alpha  99.11915
_cell_angle_beta   59.62241
_cell_angle_gamma  89.64054
_cell_volume       270.53950
_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 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.09567 0.73464 0.48046 1.00000
  Sm2 Sm 0.57549 0.77215 0.51743 1.00000
  Sm3 Sm 0.42451 0.22785 0.48257 1.00000
  Sm4 Sm 0.90433 0.26536 0.51954 1.00000
  Sm5 Sm 0.54793 0.75455 0.99499 1.00000
  Sm6 Sm 0.45207 0.24545 0.00501 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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