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Sc2TeO2

Alexandria ALEX

Alex-ID: agm021739799 · Space group: P2_1/m (#11)

Basic Information

Formula
Sc2TeO2
Alex-ID
agm021739799
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
173.76
ų
Cell a
6.4279
Å
Cell b
3.8913
Å
Cell c
7.2328
Å
α angle
90.00
°
β angle
106.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2TeO2
Sc
4.00 · 40.0%
Te
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0610
eV/atom
Corrected total energy
-82.0526
eV
Raw total energy
-79.2434
eV

Electronic Structure

Indirect band gap
1.0422
eV
Direct band gap
1.4384
eV
DOS at Fermi level
-0.0054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_389_spg72

Decomposition

Sc2TeO2

Computed at

2025-03-06 06:29:18

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: agm021739799).

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 agm021739799
data_agm021739799
_cell_length_a     6.42789
_cell_length_b     3.89132
_cell_length_c     7.23280
_cell_angle_alpha  90.00000
_cell_angle_beta   106.16846
_cell_angle_gamma  90.00000
_cell_volume       173.75792
_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 0.34147 0.25000 0.08062 1.00000
  Sc2 Sc 0.65853 0.75000 0.91938 1.00000
  Sc3 Sc 0.34539 0.25000 0.59050 1.00000
  Sc4 Sc 0.65461 0.75000 0.40950 1.00000
  Te1 Te 0.95920 0.25000 0.24025 1.00000
  Te2 Te 0.04080 0.75000 0.75975 1.00000
  O1 O 0.48640 0.75000 0.61940 1.00000
  O2 O 0.51360 0.25000 0.38060 1.00000
  O3 O 0.47610 0.75000 0.12161 1.00000
  O4 O 0.52390 0.25000 0.87839 1.00000
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