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Nd2Sm3ThBi6

Alexandria ALEX

Alex-ID: agm025440177 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm3ThBi6
Alex-ID
agm025440177
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.42
ų
Cell a
10.2375
Å
Cell b
10.2375
Å
Cell c
9.1664
Å
α angle
77.12
°
β angle
102.88
°
γ angle
154.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm3ThBi6
Nd
2.00 · 16.7%
Sm
3.00 · 25.0%
Th
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.8821
eV/atom
Corrected total energy
-65.0093
eV
Raw total energy
-65.0093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

Nd5ThBi6 Sm5ThBi6

Computed at

2025-01-15 03:35:54

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: agm025440177).

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 agm025440177
data_agm025440177
_cell_length_a     10.23751
_cell_length_b     10.23751
_cell_length_c     9.16639
_cell_angle_alpha  77.11696
_cell_angle_beta   102.88304
_cell_angle_gamma  154.10576
_cell_volume       408.42058
_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 0.16758 0.83242 0.33519 1.00000
  Nd2 Nd 0.83242 0.16758 0.66481 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.16752 0.83248 0.83198 1.00000
  Sm3 Sm 0.83248 0.16752 0.16802 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.66679 0.33321 0.08080 1.00000
  Bi2 Bi 0.33428 0.66572 0.41494 1.00000
  Bi3 Bi 0.33321 0.66679 0.91920 1.00000
  Bi4 Bi 0.00065 0.99935 0.74911 1.00000
  Bi5 Bi 0.99935 0.00065 0.25089 1.00000
  Bi6 Bi 0.66572 0.33428 0.58506 1.00000
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