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Nd8TeSe4S3

Alexandria ALEX

Alex-ID: agm004720107 · Space group: R-3m (#166)

Basic Information

Formula
Nd8TeSe4S3
Alex-ID
agm004720107
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
423.30
ų
Cell a
8.4281
Å
Cell b
8.4280
Å
Cell c
8.4279
Å
α angle
120.00
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8TeSe4S3
Nd
8.00 · 50.0%
Te
1.00 · 6.3%
Se
4.00 · 25.0%
S
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-1.9572
eV/atom
Corrected total energy
-98.9812
eV
Raw total energy
-96.9908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4993
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nd2SeS Nd2TeSe

Computed at

2023-02-05 11:33:29.953525

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: agm004720107).

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 agm004720107
data_agm004720107
_cell_length_a     8.42808
_cell_length_b     8.42799
_cell_length_c     8.42786
_cell_angle_alpha  120.00063
_cell_angle_beta   120.00089
_cell_angle_gamma  90.00000
_cell_volume       423.29693
_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 0.25875 0.74148 0.98272 1.00000
  Nd2 Nd 0.25875 0.74147 0.51750 1.00000
  Nd3 Nd 0.25741 0.27224 0.51482 1.00000
  Nd4 Nd 0.72397 0.74148 0.98272 1.00000
  Nd5 Nd 0.27603 0.25852 0.01728 1.00000
  Nd6 Nd 0.74259 0.72776 0.48518 1.00000
  Nd7 Nd 0.74125 0.25853 0.48250 1.00000
  Nd8 Nd 0.74125 0.25852 0.01728 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
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