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HEAS Data Platform · Materials Science Database

Sc12Te3O5

Alexandria ALEX

Alex-ID: agm001817809 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Sc12Te3O5
Alex-ID
agm001817809
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,542.31
ų
Cell a
12.6066
Å
Cell b
12.6066
Å
Cell c
12.6066
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc12Te3O5
Te
12.00 · 15.0%
O
20.00 · 25.0%
Sc
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1608
eV/atom
Formation energy
-1.8647
eV/atom
Corrected total energy
-589.9522
eV
Raw total energy
-575.9064
eV

Electronic Structure

Indirect band gap
0.0157
eV
Direct band gap
0.0377
eV
DOS at Fermi level
65.1994
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

A3B5C12_39_spg230

Decomposition

Sc9Te2 Sc2Te Sc2O3

Computed at

2021-07-24 17:13:12.504468

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: agm001817809).

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 agm001817809
data_agm001817809
_cell_length_a     12.60659
_cell_length_b     12.60659
_cell_length_c     12.60659
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1542.30834
_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
  Te1 Te 0.75000 0.37500 0.12500 1.00000
  Te2 Te 0.87500 0.75000 0.12500 1.00000
  Te3 Te 0.37500 0.75000 0.62500 1.00000
  Te4 Te 0.25000 0.12500 0.37500 1.00000
  Te5 Te 0.87500 0.12500 0.25000 1.00000
  Te6 Te 0.37500 0.62500 0.25000 1.00000
  Te7 Te 0.62500 0.37500 0.75000 1.00000
  Te8 Te 0.12500 0.87500 0.75000 1.00000
  Te9 Te 0.75000 0.87500 0.62500 1.00000
  Te10 Te 0.62500 0.25000 0.37500 1.00000
  Te11 Te 0.12500 0.25000 0.87500 1.00000
  Te12 Te 0.25000 0.62500 0.87500 1.00000
  O1 O 0.12500 0.37500 0.25000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
  O3 O 0.00000 0.00000 0.00000 1.00000
  O4 O 0.37500 0.25000 0.12500 1.00000
  O5 O 0.50000 0.00000 0.50000 1.00000
  O6 O 0.50000 0.50000 0.00000 1.00000
  O7 O 0.12500 0.75000 0.37500 1.00000
  O8 O 0.75000 0.12500 0.87500 1.00000
  O9 O 0.75000 0.62500 0.37500 1.00000
  O10 O 0.37500 0.12500 0.75000 1.00000
  O11 O 0.62500 0.87500 0.25000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.50000 0.00000 0.00000 1.00000
  O14 O 0.00000 0.00000 0.50000 1.00000
  O15 O 0.25000 0.37500 0.62500 1.00000
  O16 O 0.25000 0.87500 0.12500 1.00000
  O17 O 0.00000 0.50000 0.50000 1.00000
  O18 O 0.87500 0.25000 0.62500 1.00000
  O19 O 0.62500 0.75000 0.87500 1.00000
  O20 O 0.87500 0.62500 0.75000 1.00000
  Sc1 Sc 0.69027 0.10054 0.00069 1.00000
  Sc2 Sc 0.31042 0.50069 0.40015 1.00000
  Sc3 Sc 0.99931 0.39946 0.30973 1.00000
  Sc4 Sc 0.50069 0.19027 0.10054 1.00000
  Sc5 Sc 0.58973 0.69027 0.68958 1.00000
  Sc6 Sc 0.99931 0.59985 0.18958 1.00000
  Sc7 Sc 0.31042 0.80973 0.41027 1.00000
  Sc8 Sc 0.09985 0.91027 0.10054 1.00000
  Sc9 Sc 0.59985 0.99931 0.68958 1.00000
  Sc10 Sc 0.69027 0.58973 0.18958 1.00000
  Sc11 Sc 0.80973 0.49931 0.39946 1.00000
  Sc12 Sc 0.81042 0.90015 0.00069 1.00000
  Sc13 Sc 0.10054 0.69027 0.50069 1.00000
  Sc14 Sc 0.39946 0.40015 0.08973 1.00000
  Sc15 Sc 0.08973 0.90015 0.39946 1.00000
  Sc16 Sc 0.41027 0.10054 0.59985 1.00000
  Sc17 Sc 0.08973 0.18958 0.19027 1.00000
  Sc18 Sc 0.49931 0.68958 0.09985 1.00000
  Sc19 Sc 0.81042 0.91027 0.30973 1.00000
  Sc20 Sc 0.10054 0.41027 0.09985 1.00000
  Sc21 Sc 0.39946 0.99931 0.80973 1.00000
  Sc22 Sc 0.59985 0.60054 0.41027 1.00000
  Sc23 Sc 0.90015 0.81042 0.50069 1.00000
  Sc24 Sc 0.80973 0.31042 0.91027 1.00000
  Sc25 Sc 0.40015 0.39946 0.58973 1.00000
  Sc26 Sc 0.09985 0.18958 0.49931 1.00000
  Sc27 Sc 0.19027 0.68958 0.08973 1.00000
  Sc28 Sc 0.18958 0.08973 0.69027 1.00000
  Sc29 Sc 0.60054 0.00069 0.19027 1.00000
  Sc30 Sc 0.89946 0.58973 0.90015 1.00000
  Sc31 Sc 0.50069 0.31042 0.90015 1.00000
  Sc32 Sc 0.58973 0.89946 0.40015 1.00000
  Sc33 Sc 0.91027 0.81042 0.80973 1.00000
  Sc34 Sc 0.91027 0.09985 0.60054 1.00000
  Sc35 Sc 0.89946 0.30973 0.49931 1.00000
  Sc36 Sc 0.18958 0.09985 0.99931 1.00000
  Sc37 Sc 0.60054 0.59985 0.91027 1.00000
  Sc38 Sc 0.40015 0.00069 0.31042 1.00000
  Sc39 Sc 0.30973 0.41027 0.81042 1.00000
  Sc40 Sc 0.19027 0.50069 0.60054 1.00000
  Sc41 Sc 0.90015 0.08973 0.89946 1.00000
  Sc42 Sc 0.68958 0.19027 0.58973 1.00000
  Sc43 Sc 0.49931 0.80973 0.89946 1.00000
  Sc44 Sc 0.00069 0.40015 0.81042 1.00000
  Sc45 Sc 0.41027 0.30973 0.31042 1.00000
  Sc46 Sc 0.00069 0.60054 0.69027 1.00000
  Sc47 Sc 0.68958 0.49931 0.59985 1.00000
  Sc48 Sc 0.30973 0.89946 0.99931 1.00000
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