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Na5(AlTe3)2

Alexandria ALEX

Alex-ID: agm005673594 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Na5(AlTe3)2
Alex-ID
agm005673594
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
881.88
ų
Cell a
7.9937
Å
Cell b
7.9937
Å
Cell c
16.5402
Å
α angle
73.34
°
β angle
73.34
°
γ angle
62.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5(AlTe3)2
Na
10.00 · 38.5%
Al
4.00 · 15.4%
Te
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.7037
eV/atom
Corrected total energy
-84.1695
eV
Raw total energy
-84.1695
eV

Electronic Structure

Indirect band gap
0.0201
eV
Direct band gap
0.0423
eV
DOS at Fermi level
6.6958
Total magnetisation
1.6395
μB

Additional Information

Prototype ID

A2B5C6_125_spg15

Decomposition

Na3AlTe3 NaAlTe2 NaTe3

Computed at

2023-06-20 06:46:03.144695

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: agm005673594).

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 agm005673594
data_agm005673594
_cell_length_a     7.99370
_cell_length_b     7.99370
_cell_length_c     16.54019
_cell_angle_alpha  73.33518
_cell_angle_beta   73.33518
_cell_angle_gamma  62.32752
_cell_volume       881.88448
_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 0.74795 0.25223 0.99877 1.00000
  Na2 Na 0.74777 0.25205 0.50123 1.00000
  Na3 Na 0.25205 0.74777 0.00123 1.00000
  Na4 Na 0.25223 0.74795 0.49877 1.00000
  Na5 Na 0.59370 0.05858 0.77511 1.00000
  Na6 Na 0.94142 0.40630 0.72489 1.00000
  Na7 Na 0.40630 0.94142 0.22489 1.00000
  Na8 Na 0.05858 0.59370 0.27511 1.00000
  Na9 Na 0.32579 0.67421 0.75000 1.00000
  Na10 Na 0.67421 0.32579 0.25000 1.00000
  Al1 Al 0.34234 0.11980 0.57819 1.00000
  Al2 Al 0.88020 0.65766 0.92181 1.00000
  Al3 Al 0.65766 0.88019 0.42181 1.00000
  Al4 Al 0.11980 0.34234 0.07819 1.00000
  Te1 Te 0.03348 0.04893 0.63767 1.00000
  Te2 Te 0.95107 0.96652 0.86233 1.00000
  Te3 Te 0.96652 0.95107 0.36233 1.00000
  Te4 Te 0.04893 0.03348 0.13767 1.00000
  Te5 Te 0.35613 0.37641 0.64068 1.00000
  Te6 Te 0.62359 0.64387 0.85932 1.00000
  Te7 Te 0.64387 0.62359 0.35932 1.00000
  Te8 Te 0.37641 0.35613 0.14068 1.00000
  Te9 Te 0.65977 0.79328 0.58908 1.00000
  Te10 Te 0.20672 0.34023 0.91092 1.00000
  Te11 Te 0.34023 0.20672 0.41092 1.00000
  Te12 Te 0.79328 0.65977 0.08908 1.00000
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