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Na3Sc5Te8

Alexandria ALEX

Alex-ID: agm009076358 · Space group: R-3m (#166)

Basic Information

Formula
Na3Sc5Te8
Alex-ID
agm009076358
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
442.45
ų
Cell a
8.6564
Å
Cell b
8.6564
Å
Cell c
8.6564
Å
α angle
58.46
°
β angle
58.46
°
γ angle
58.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Sc5Te8
Na
3.00 · 18.8%
Sc
5.00 · 31.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-1.1573
eV/atom
Corrected total energy
-79.2643
eV
Raw total energy
-79.2642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9271
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

NaScTe2 ScTe

Computed at

2024-05-04 13:02:10.907970

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: agm009076358).

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 agm009076358
data_agm009076358
_cell_length_a     8.65637
_cell_length_b     8.65637
_cell_length_c     8.65637
_cell_angle_alpha  58.45552
_cell_angle_beta   58.45552
_cell_angle_gamma  58.45552
_cell_volume       442.45254
_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 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Sc4 Sc 0.50000 0.50000 0.00000 1.00000
  Sc5 Sc 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.73856 0.24973 0.24973 1.00000
  Te2 Te 0.24973 0.73856 0.24973 1.00000
  Te3 Te 0.24973 0.24973 0.73856 1.00000
  Te4 Te 0.74224 0.74224 0.74224 1.00000
  Te5 Te 0.26144 0.75027 0.75027 1.00000
  Te6 Te 0.75027 0.26144 0.75027 1.00000
  Te7 Te 0.75027 0.75027 0.26144 1.00000
  Te8 Te 0.25776 0.25776 0.25776 1.00000
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