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Na4LiTe2

Alexandria ALEX

Alex-ID: agm096701147 · Space group: Amm2 (#38)

Basic Information

Formula
Na4LiTe2
Alex-ID
agm096701147
Elements
3
Sites
7
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
223.78
ų
Cell a
4.8620
Å
Cell b
4.7429
Å
Cell c
9.9876
Å
α angle
103.68
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4LiTe2
Na
4.00 · 57.1%
Li
1.00 · 14.3%
Te
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2076
eV/atom
Formation energy
-0.6185
eV/atom
Corrected total energy
-17.8030
eV
Raw total energy
-17.8030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0459
eV
DOS at Fermi level
1.8967
Total magnetisation
0.5739
μB

Additional Information

Prototype ID

AB2C4_6196_spg8

Decomposition

NaLiTe Na2Te Na

Computed at

2025-04-10 21:39:49

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: agm096701147).

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 agm096701147
data_agm096701147
_cell_length_a     4.86200
_cell_length_b     4.74294
_cell_length_c     9.98755
_cell_angle_alpha  103.68160
_cell_angle_beta   90.00025
_cell_angle_gamma  89.99331
_cell_volume       223.77944
_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 0.99985 0.32637 0.72288 1.00000
  Na2 Na 0.49998 0.17004 0.41298 1.00000
  Na3 Na 0.49987 0.81708 0.70613 1.00000
  Na4 Na 0.99993 0.54897 0.16981 1.00000
  Li1 Li 0.50019 0.98910 0.05036 1.00000
  Te1 Te 0.00028 0.93646 0.94178 1.00000
  Te2 Te 0.99990 0.71198 0.49606 1.00000
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