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TbScTeO2

Alexandria ALEX

Alex-ID: agm005010191 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TbScTeO2
Alex-ID
agm005010191
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
191.15
ų
Cell a
4.0150
Å
Cell b
6.6786
Å
Cell c
7.5044
Å
α angle
108.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbScTeO2
Tb
2.00 · 20.0%
Sc
2.00 · 20.0%
Te
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-3.1538
eV/atom
Corrected total energy
-79.5816
eV
Raw total energy
-76.7724
eV

Electronic Structure

Indirect band gap
1.3105
eV
Direct band gap
2.0034
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1753_spg11

Decomposition

Sc2TeO2 Tb2TeO2

Computed at

2022-07-04 22:01:12.957779

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: agm005010191).

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 agm005010191
data_agm005010191
_cell_length_a     4.01501
_cell_length_b     6.67856
_cell_length_c     7.50442
_cell_angle_alpha  108.20579
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.15353
_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
  Tb1 Tb 0.25000 0.67941 0.92797 1.00000
  Tb2 Tb 0.75000 0.32059 0.07203 1.00000
  Sc1 Sc 0.25000 0.64223 0.41405 1.00000
  Sc2 Sc 0.75000 0.35777 0.58595 1.00000
  Te1 Te 0.25000 0.04194 0.74247 1.00000
  Te2 Te 0.75000 0.95806 0.25753 1.00000
  O1 O 0.75000 0.51714 0.38988 1.00000
  O2 O 0.25000 0.48286 0.61012 1.00000
  O3 O 0.75000 0.51828 0.86964 1.00000
  O4 O 0.25000 0.48172 0.13036 1.00000
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