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NaNdTe2

Alexandria ALEX

Alex-ID: agm013852425 · Space group: P6_3mc (#186)

Basic Information

Formula
NaNdTe2
Alex-ID
agm013852425
Elements
3
Sites
8
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
273.29
ų
Cell a
4.5258
Å
Cell b
4.5258
Å
Cell c
15.4061
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNdTe2
Na
2.00 · 25.0%
Nd
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-1.3197
eV/atom
Corrected total energy
-35.3074
eV
Raw total energy
-35.3074
eV

Electronic Structure

Indirect band gap
1.1925
eV
Direct band gap
1.8482
eV
DOS at Fermi level
-0.0011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_744_spg194

Decomposition

NaNdTe2

Computed at

2024-11-07 23:35:49.538562

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: agm013852425).

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 agm013852425
data_agm013852425
_cell_length_a     4.52585
_cell_length_b     4.52585
_cell_length_c     15.40608
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       273.28954
_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
  Na1 Na 0.33333 0.66667 0.04110 1.00000
  Na2 Na 0.66667 0.33333 0.54110 1.00000
  Nd1 Nd 0.33333 0.66667 0.78564 1.00000
  Nd2 Nd 0.66667 0.33333 0.28564 1.00000
  Te1 Te 0.33333 0.66667 0.40526 1.00000
  Te2 Te 0.00000 0.00000 0.66702 1.00000
  Te3 Te 0.66667 0.33333 0.90526 1.00000
  Te4 Te 0.00000 0.00000 0.16702 1.00000
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