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Nd4TeSe3

Alexandria ALEX

Alex-ID: agm006038015 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Nd4TeSe3
Alex-ID
agm006038015
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
450.26
ų
Cell a
4.2535
Å
Cell b
4.2535
Å
Cell c
28.7372
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4TeSe3
Te
2.00 · 12.5%
Nd
8.00 · 50.0%
Se
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.7448
eV/atom
Corrected total energy
-93.3226
eV
Raw total energy
-93.3226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
6.2462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1171_spg194

Decomposition

Nd2TeSe NdSe

Computed at

2023-10-05 10:56:48.569206

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: agm006038015).

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 agm006038015
data_agm006038015
_cell_length_a     4.25346
_cell_length_b     4.25346
_cell_length_c     28.73719
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       450.25617
_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
  Te1 Te 0.66667 0.33333 0.75000 1.00000
  Te2 Te 0.33333 0.66667 0.25000 1.00000
  Nd1 Nd 0.66667 0.33333 0.93747 1.00000
  Nd2 Nd 0.33333 0.66667 0.06253 1.00000
  Nd3 Nd 0.33333 0.66667 0.43747 1.00000
  Nd4 Nd 0.66667 0.33333 0.56253 1.00000
  Nd5 Nd 1.00000 0.00000 0.82305 1.00000
  Nd6 Nd 0.00000 1.00000 0.17695 1.00000
  Nd7 Nd 1.00000 0.00000 0.32305 1.00000
  Nd8 Nd 0.00000 1.00000 0.67695 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  Se3 Se 0.33333 0.66667 0.88038 1.00000
  Se4 Se 0.66667 0.33333 0.11962 1.00000
  Se5 Se 0.66667 0.33333 0.38038 1.00000
  Se6 Se 0.33333 0.66667 0.61962 1.00000
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