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Nd3Sm4ThSe8

Alexandria ALEX

Alex-ID: agm004724924 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Sm4ThSe8
Alex-ID
agm004724924
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
418.80
ų
Cell a
8.3882
Å
Cell b
8.4087
Å
Cell c
8.3867
Å
α angle
119.91
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm4ThSe8
Nd
3.00 · 18.8%
Sm
4.00 · 25.0%
Th
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-1.7775
eV/atom
Corrected total energy
-96.9986
eV
Raw total energy
-96.9986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NdTh3Se4 NdSm4Se5 Nd4SmSe5

Computed at

2023-02-05 07:55:59.941505

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: agm004724924).

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 agm004724924
data_agm004724924
_cell_length_a     8.38816
_cell_length_b     8.40868
_cell_length_c     8.38670
_cell_angle_alpha  119.91285
_cell_angle_beta   120.00576
_cell_angle_gamma  90.00000
_cell_volume       418.79696
_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 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.25095 0.75446 0.00364 1.00000
  Se2 Se 0.25081 0.75436 0.50162 1.00000
  Se3 Se 0.24814 0.24463 0.49629 1.00000
  Se4 Se 0.75269 0.75446 0.00364 1.00000
  Se5 Se 0.24731 0.24554 0.99636 1.00000
  Se6 Se 0.75186 0.75537 0.50371 1.00000
  Se7 Se 0.74919 0.24564 0.49838 1.00000
  Se8 Se 0.74905 0.24554 0.99636 1.00000
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