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NdTeSe

Alexandria ALEX

Alex-ID: agm003608939 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
NdTeSe
Alex-ID
agm003608939
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
169.07
ų
Cell a
4.3525
Å
Cell b
4.3525
Å
Cell c
9.4404
Å
α angle
103.33
°
β angle
103.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTeSe
Nd
2.00 · 33.3%
Te
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-1.4071
eV/atom
Corrected total energy
-31.2522
eV
Raw total energy
-31.2522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1016
eV
DOS at Fermi level
1.0846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

NdTe3 Nd2Se3

Computed at

2022-03-02 14:14:54.109761

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: agm003608939).

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 agm003608939
data_agm003608939
_cell_length_a     4.35254
_cell_length_b     4.35254
_cell_length_c     9.44044
_cell_angle_alpha  103.32806
_cell_angle_beta   103.32806
_cell_angle_gamma  90.00000
_cell_volume       169.07408
_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 0.34995 0.34995 0.69990 1.00000
  Nd2 Nd 0.65005 0.65005 0.30010 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.18369 0.18369 0.36737 1.00000
  Se2 Se 0.81631 0.81631 0.63263 1.00000
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