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NaSc(TeO3)2

Alexandria ALEX

Alex-ID: agm004975813 · Space group: C2/c (#15)

Basic Information

Formula
NaSc(TeO3)2
Alex-ID
agm004975813
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
361.36
ų
Cell a
5.8815
Å
Cell b
7.9523
Å
Cell c
7.9523
Å
α angle
93.91
°
β angle
98.92
°
γ angle
98.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSc(TeO3)2
Na
2.00 · 10.0%
Sc
2.00 · 10.0%
Te
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-2.2171
eV/atom
Corrected total energy
-131.7088
eV
Raw total energy
-123.2813
eV

Electronic Structure

Indirect band gap
3.1086
eV
Direct band gap
3.2126
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1869_spg15

Decomposition

NaSc(Te2O5)2 Na2TeO3 Sc2O3

Computed at

2022-07-30 21:54:18.197102

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: agm004975813).

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 agm004975813
data_agm004975813
_cell_length_a     5.88149
_cell_length_b     7.95225
_cell_length_c     7.95225
_cell_angle_alpha  93.91011
_cell_angle_beta   98.92283
_cell_angle_gamma  98.92283
_cell_volume       361.36255
_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 0.25000 0.42701 0.57299 1.00000
  Na2 Na 0.75000 0.57299 0.42701 1.00000
  Sc1 Sc 0.25000 0.92481 0.07519 1.00000
  Sc2 Sc 0.75000 0.07519 0.92481 1.00000
  Te1 Te 0.35239 0.86511 0.62414 1.00000
  Te2 Te 0.14761 0.37586 0.13489 1.00000
  Te3 Te 0.64761 0.13489 0.37586 1.00000
  Te4 Te 0.85239 0.62414 0.86511 1.00000
  O1 O 0.93140 0.87666 0.88600 1.00000
  O2 O 0.56860 0.11400 0.12334 1.00000
  O3 O 0.06860 0.12334 0.11400 1.00000
  O4 O 0.43140 0.88600 0.87666 1.00000
  O5 O 0.39785 0.93318 0.34307 1.00000
  O6 O 0.10215 0.65693 0.06682 1.00000
  O7 O 0.60215 0.06682 0.65693 1.00000
  O8 O 0.89785 0.34307 0.93318 1.00000
  O9 O 0.01566 0.59308 0.68547 1.00000
  O10 O 0.48434 0.31453 0.40692 1.00000
  O11 O 0.98434 0.40692 0.31453 1.00000
  O12 O 0.51566 0.68547 0.59308 1.00000
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