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NaSc2Te3

Alexandria ALEX

Alex-ID: agm032202765 · Space group: C2/c (#15)

Basic Information

Formula
NaSc2Te3
Alex-ID
agm032202765
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
326.56
ų
Cell a
7.3783
Å
Cell b
7.3783
Å
Cell c
7.2952
Å
α angle
80.24
°
β angle
99.76
°
γ angle
60.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSc2Te3
Na
2.00 · 16.7%
Sc
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-1.1333
eV/atom
Corrected total energy
-60.4145
eV
Raw total energy
-60.4145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.9793
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3_1890_spg9

Decomposition

NaScTe2 ScTe

Computed at

2025-04-14 04:05:09

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: agm032202765).

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 agm032202765
data_agm032202765
_cell_length_a     7.37831
_cell_length_b     7.37831
_cell_length_c     7.29519
_cell_angle_alpha  80.23795
_cell_angle_beta   99.76205
_cell_angle_gamma  60.77956
_cell_volume       326.56030
_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 0.57779 0.57779 0.75000 1.00000
  Na2 Na 0.42221 0.42221 0.25000 1.00000
  Sc1 Sc 0.25417 0.25417 0.75000 1.00000
  Sc2 Sc 0.91421 0.91421 0.75000 1.00000
  Sc3 Sc 0.08579 0.08579 0.25000 1.00000
  Sc4 Sc 0.74583 0.74583 0.25000 1.00000
  Te1 Te 0.85541 0.32082 0.50372 1.00000
  Te2 Te 0.14459 0.67918 0.49628 1.00000
  Te3 Te 0.32082 0.85541 0.99628 1.00000
  Te4 Te 0.50000 0.00000 0.50000 1.00000
  Te5 Te 0.67918 0.14459 0.00372 1.00000
  Te6 Te 0.00000 0.50000 0.00000 1.00000
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