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Na(NiTe2)2

Alexandria ALEX

Alex-ID: agm096232725 · Space group: P2/m (#10)

Basic Information

Formula
Na(NiTe2)2
Alex-ID
agm096232725
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
173.58
ų
Cell a
5.7978
Å
Cell b
3.9065
Å
Cell c
7.6813
Å
α angle
90.00
°
β angle
86.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(NiTe2)2
Na
1.00 · 14.3%
Ni
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.2852
eV/atom
Corrected total energy
-27.4496
eV
Raw total energy
-27.4496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6202_spg10

Decomposition

Ni9Te16 Ni3Te4 Na2Te

Computed at

2025-04-11 09:19:44

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: agm096232725).

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 agm096232725
data_agm096232725
_cell_length_a     5.79781
_cell_length_b     3.90654
_cell_length_c     7.68134
_cell_angle_alpha  90.00000
_cell_angle_beta   86.14725
_cell_angle_gamma  90.00000
_cell_volume       173.58456
_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 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.85853 0.50000 0.68429 1.00000
  Te2 Te 0.71180 0.00000 0.09587 1.00000
  Te3 Te 0.28820 0.00000 0.90413 1.00000
  Te4 Te 0.14147 0.50000 0.31571 1.00000
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