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NaLiTe2

Alexandria ALEX

Alex-ID: agm002848488 · Space group: I-42d (#122)

Basic Information

Formula
NaLiTe2
Alex-ID
agm002848488
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
288.47
ų
Cell a
5.7384
Å
Cell b
5.7384
Å
Cell c
9.6545
Å
α angle
72.71
°
β angle
72.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLiTe2
Na
2.00 · 25.0%
Te
4.00 · 50.0%
Li
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1544
eV/atom
Formation energy
-0.6031
eV/atom
Corrected total energy
-23.8576
eV
Raw total energy
-23.8576
eV

Electronic Structure

Indirect band gap
0.3962
eV
Direct band gap
0.4950
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

NaLiTe Li2Te NaTe3

Computed at

2015-03-28 03:47:47

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: agm002848488).

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 agm002848488
data_agm002848488
_cell_length_a     5.73839
_cell_length_b     5.73839
_cell_length_c     9.65455
_cell_angle_alpha  72.71134
_cell_angle_beta   72.71134
_cell_angle_gamma  90.00000
_cell_volume       288.47438
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.46144 0.12500 0.25000 1.00000
  Te2 Te 0.28856 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.53856 0.75000 1.00000
  Te4 Te 0.87500 0.71144 0.75000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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