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Nd8Si3Te4Se

Alexandria ALEX

Alex-ID: agm004716637 · Space group: R-3m (#166)

Basic Information

Formula
Nd8Si3Te4Se
Alex-ID
agm004716637
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
480.45
ų
Cell a
8.7138
Å
Cell b
8.8710
Å
Cell c
8.7138
Å
α angle
119.42
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Si3Te4Se
Nd
8.00 · 50.0%
Si
3.00 · 18.8%
Te
4.00 · 25.0%
Se
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.2871
eV/atom
Corrected total energy
-91.0997
eV
Raw total energy
-91.0997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
3.8419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nd6Si2Te3Se NdSi Nd3SiTe2

Computed at

2022-07-14 08:32:19.491158

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: agm004716637).

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 agm004716637
data_agm004716637
_cell_length_a     8.71378
_cell_length_b     8.87102
_cell_length_c     8.71378
_cell_angle_alpha  119.41580
_cell_angle_beta   120.00000
_cell_angle_gamma  90.00000
_cell_volume       480.45266
_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 0.24470 0.72286 0.97815 1.00000
  Nd2 Nd 0.24474 0.72292 0.48949 1.00000
  Nd3 Nd 0.25860 0.27581 0.51720 1.00000
  Nd4 Nd 0.73344 0.72286 0.97815 1.00000
  Nd5 Nd 0.26656 0.27714 0.02185 1.00000
  Nd6 Nd 0.74140 0.72419 0.48280 1.00000
  Nd7 Nd 0.75526 0.27708 0.51051 1.00000
  Nd8 Nd 0.75530 0.27714 0.02185 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.50000 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 0.00000 0.50000 0.00000 1.00000
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