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Nd4Sm3ScSe8

Alexandria ALEX

Alex-ID: agm004722982 · Space group: R-3m (#166)

Basic Information

Formula
Nd4Sm3ScSe8
Alex-ID
agm004722982
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
410.64
ų
Cell a
8.3169
Å
Cell b
8.3698
Å
Cell c
8.3162
Å
α angle
119.79
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Sm3ScSe8
Nd
4.00 · 25.0%
Sm
3.00 · 18.8%
Sc
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-1.7765
eV/atom
Corrected total energy
-95.9406
eV
Raw total energy
-95.9406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
11.0433
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NdSm4Se5 Nd4SmSe5 ScSe

Computed at

2023-02-05 06:11:01.613674

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: agm004722982).

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 agm004722982
data_agm004722982
_cell_length_a     8.31688
_cell_length_b     8.36984
_cell_length_c     8.31619
_cell_angle_alpha  119.78616
_cell_angle_beta   120.00278
_cell_angle_gamma  90.00000
_cell_volume       410.64382
_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 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.23964 0.73622 0.99658 1.00000
  Se2 Se 0.23976 0.73631 0.47952 1.00000
  Se3 Se 0.25178 0.25537 0.50357 1.00000
  Se4 Se 0.75693 0.73622 0.99658 1.00000
  Se5 Se 0.24307 0.26378 0.00342 1.00000
  Se6 Se 0.74822 0.74463 0.49643 1.00000
  Se7 Se 0.76024 0.26369 0.52048 1.00000
  Se8 Se 0.76036 0.26378 0.00342 1.00000
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