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Nd6Te3Se2

Alexandria ALEX

Alex-ID: agm005628958 · Space group: R-3m (#166)

Basic Information

Formula
Nd6Te3Se2
Alex-ID
agm005628958
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
344.83
ų
Cell a
4.2969
Å
Cell b
4.2969
Å
Cell c
21.7082
Å
α angle
84.32
°
β angle
84.32
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Te3Se2
Nd
6.00 · 54.5%
Te
3.00 · 27.3%
Se
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-1.3985
eV/atom
Corrected total energy
-60.4235
eV
Raw total energy
-60.4235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.9485
Total magnetisation
0.4513
μB

Additional Information

Prototype ID

A2B3C6_310_spg12

Decomposition

Nd2TeSe NdTe Nd

Computed at

2023-06-12 22:15:37.741235

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: agm005628958).

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 agm005628958
data_agm005628958
_cell_length_a     4.29685
_cell_length_b     4.29685
_cell_length_c     21.70821
_cell_angle_alpha  84.32024
_cell_angle_beta   84.32024
_cell_angle_gamma  60.00001
_cell_volume       344.82706
_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 0.09222 0.09222 0.72333 1.00000
  Nd2 Nd 0.90778 0.90778 0.27667 1.00000
  Nd3 Nd 0.19028 0.19028 0.42916 1.00000
  Nd4 Nd 0.80972 0.80972 0.57084 1.00000
  Nd5 Nd 0.36260 0.36260 0.91220 1.00000
  Nd6 Nd 0.63740 0.63740 0.08780 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.27256 0.27256 0.18234 1.00000
  Te3 Te 0.72744 0.72744 0.81766 1.00000
  Se1 Se 0.45090 0.45090 0.64731 1.00000
  Se2 Se 0.54910 0.54910 0.35269 1.00000
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