Navigation

HEAS Data Platform · Materials Science Database

Nd6SiTe3Se2

Alexandria ALEX

Alex-ID: agm004598505 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Nd6SiTe3Se2
Alex-ID
agm004598505
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.76
ų
Cell a
4.3349
Å
Cell b
8.8510
Å
Cell c
9.8692
Å
α angle
104.67
°
β angle
102.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6SiTe3Se2
Nd
6.00 · 50.0%
Si
1.00 · 8.3%
Te
3.00 · 25.0%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-1.4986
eV/atom
Corrected total energy
-68.4471
eV
Raw total energy
-68.4471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1007
eV
DOS at Fermi level
4.5118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Nd6SiTe3Se2

Computed at

2022-06-29 19:02:48.190771

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: agm004598505).

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 agm004598505
data_agm004598505
_cell_length_a     4.33492
_cell_length_b     8.85104
_cell_length_c     9.86920
_cell_angle_alpha  104.66957
_cell_angle_beta   102.68663
_cell_angle_gamma  90.00000
_cell_volume       356.75851
_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 0.34423 0.90805 0.68846 1.00000
  Nd2 Nd 0.67121 0.56605 0.34243 1.00000
  Nd3 Nd 0.65577 0.09195 0.31154 1.00000
  Nd4 Nd 0.00376 0.22789 0.00752 1.00000
  Nd5 Nd 0.99624 0.77211 0.99248 1.00000
  Nd6 Nd 0.32879 0.43395 0.65757 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83119 0.16815 0.66239 1.00000
  Te3 Te 0.16881 0.83185 0.33761 1.00000
  Se1 Se 0.83285 0.66816 0.66569 1.00000
  Se2 Se 0.16715 0.33184 0.33431 1.00000
Get direct link