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HEAS Data Platform · Materials Science Database

NaNbNiTe3

Alexandria ALEX

Alex-ID: agm005041925 · Space group: P2_1/m (#11)

Basic Information

Formula
NaNbNiTe3
Alex-ID
agm005041925
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
308.01
ų
Cell a
3.7450
Å
Cell b
8.6435
Å
Cell c
10.3804
Å
α angle
113.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNbNiTe3
Na
2.00 · 16.7%
Nb
2.00 · 16.7%
Ni
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.5117
eV/atom
Corrected total energy
-59.3359
eV
Raw total energy
-59.3359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
1.6829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

NbNiTe2 NbNiTe5 Na2Te

Computed at

2022-07-06 06:30:39.373745

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: agm005041925).

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 agm005041925
data_agm005041925
_cell_length_a     3.74500
_cell_length_b     8.64352
_cell_length_c     10.38040
_cell_angle_alpha  113.55917
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.00574
_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 0.25000 0.29230 0.29314 1.00000
  Na2 Na 0.75000 0.70770 0.70686 1.00000
  Nb1 Nb 0.25000 0.71704 0.18780 1.00000
  Nb2 Nb 0.75000 0.28296 0.81220 1.00000
  Ni1 Ni 0.25000 0.08339 0.60142 1.00000
  Ni2 Ni 0.75000 0.91661 0.39858 1.00000
  Te1 Te 0.75000 0.93973 0.16197 1.00000
  Te2 Te 0.25000 0.06027 0.83803 1.00000
  Te3 Te 0.25000 0.75639 0.46119 1.00000
  Te4 Te 0.75000 0.24361 0.53881 1.00000
  Te5 Te 0.75000 0.43833 0.11975 1.00000
  Te6 Te 0.25000 0.56167 0.88025 1.00000
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