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Sc6TeO12

Alexandria ALEX

Alex-ID: agm005243077 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sc6TeO12
Alex-ID
agm005243077
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
329.44
ų
Cell a
6.2687
Å
Cell b
6.0859
Å
Cell c
9.2190
Å
α angle
108.13
°
β angle
98.22
°
γ angle
92.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6TeO12
Sc
6.00 · 31.6%
Te
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2519
eV/atom
Formation energy
-3.2390
eV/atom
Corrected total energy
-162.1705
eV
Raw total energy
-153.7430
eV

Electronic Structure

Indirect band gap
2.1995
eV
Direct band gap
2.2957
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB6C12_362_spg2

Decomposition

Sc6TeO12

Computed at

2023-05-08 00:18:16.503694

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: agm005243077).

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 agm005243077
data_agm005243077
_cell_length_a     6.26874
_cell_length_b     6.08586
_cell_length_c     9.21900
_cell_angle_alpha  108.13408
_cell_angle_beta   98.22177
_cell_angle_gamma  92.35214
_cell_volume       329.43538
_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
  Sc1 Sc 0.52760 0.21547 0.91579 1.00000
  Sc2 Sc 0.47240 0.78453 0.08421 1.00000
  Sc3 Sc 0.12937 0.91944 0.62194 1.00000
  Sc4 Sc 0.87063 0.08056 0.37806 1.00000
  Sc5 Sc 0.05555 0.46729 0.81394 1.00000
  Sc6 Sc 0.94445 0.53271 0.18606 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.91694 0.26753 0.93508 1.00000
  O2 O 0.08306 0.73247 0.06492 1.00000
  O3 O 0.30344 0.07603 0.01967 1.00000
  O4 O 0.69656 0.92397 0.98033 1.00000
  O5 O 0.99816 0.79284 0.78485 1.00000
  O6 O 0.00184 0.20716 0.21515 1.00000
  O7 O 0.99070 0.21441 0.60874 1.00000
  O8 O 0.00930 0.78559 0.39126 1.00000
  O9 O 0.35727 0.48249 0.87875 1.00000
  O10 O 0.64273 0.51751 0.12125 1.00000
  O11 O 0.42012 0.01537 0.70503 1.00000
  O12 O 0.57988 0.98463 0.29497 1.00000
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