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Nd8SiTe4Se3

Alexandria ALEX

Alex-ID: agm004716635 · Space group: R-3m (#166)

Basic Information

Formula
Nd8SiTe4Se3
Alex-ID
agm004716635
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
474.79
ų
Cell a
8.6599
Å
Cell b
8.8577
Å
Cell c
8.6594
Å
α angle
119.27
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8SiTe4Se3
Nd
8.00 · 50.0%
Si
1.00 · 6.3%
Te
4.00 · 25.0%
Se
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.5445
eV/atom
Corrected total energy
-91.3531
eV
Raw total energy
-91.3531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0565
eV
DOS at Fermi level
5.9883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nd6SiTe3Se2 Nd2TeSe

Computed at

2023-02-05 10:12:31.327868

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: agm004716635).

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 agm004716635
data_agm004716635
_cell_length_a     8.65987
_cell_length_b     8.85773
_cell_length_c     8.65936
_cell_angle_alpha  119.26887
_cell_angle_beta   120.00198
_cell_angle_gamma  90.00000
_cell_volume       474.79223
_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 0.23545 0.71926 0.98385 1.00000
  Nd2 Nd 0.23546 0.71918 0.47093 1.00000
  Nd3 Nd 0.25993 0.27973 0.51987 1.00000
  Nd4 Nd 0.74840 0.71926 0.98385 1.00000
  Nd5 Nd 0.25160 0.28074 0.01615 1.00000
  Nd6 Nd 0.74007 0.72027 0.48013 1.00000
  Nd7 Nd 0.76454 0.28082 0.52907 1.00000
  Nd8 Nd 0.76455 0.28074 0.01615 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
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