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Tb2ScCoO6

Alexandria ALEX

Alex-ID: agm004968549 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Tb2ScCoO6
Alex-ID
agm004968549
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
230.46
ų
Cell a
5.3365
Å
Cell b
5.6160
Å
Cell c
7.6906
Å
α angle
90.00
°
β angle
89.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ScCoO6
Tb
4.00 · 20.0%
Sc
2.00 · 10.0%
Co
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-3.2891
eV/atom
Corrected total energy
-170.7210
eV
Raw total energy
-158.5455
eV

Electronic Structure

Indirect band gap
2.1979
eV
Direct band gap
2.2549
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC2D6_337_spg14

Decomposition

TbO2 Co3O4 Sc2O3 Tb3ScO6

Computed at

2022-07-31 04:27:39.763205

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: agm004968549).

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 agm004968549
data_agm004968549
_cell_length_a     5.33647
_cell_length_b     5.61597
_cell_length_c     7.69062
_cell_angle_alpha  90.00000
_cell_angle_beta   89.25191
_cell_angle_gamma  90.00000
_cell_volume       230.46404
_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 0.01904 0.93423 0.25040 1.00000
  Tb2 Tb 0.51904 0.56577 0.75040 1.00000
  Tb3 Tb 0.98096 0.06577 0.74960 1.00000
  Tb4 Tb 0.48096 0.43423 0.24960 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  O1 O 0.31424 0.70698 0.05699 1.00000
  O2 O 0.81424 0.79302 0.55699 1.00000
  O3 O 0.68576 0.29302 0.94301 1.00000
  O4 O 0.18576 0.20698 0.44301 1.00000
  O5 O 0.29509 0.69160 0.44522 1.00000
  O6 O 0.79509 0.80840 0.94522 1.00000
  O7 O 0.70491 0.30840 0.55478 1.00000
  O8 O 0.20491 0.19160 0.05478 1.00000
  O9 O 0.89150 0.53751 0.26025 1.00000
  O10 O 0.39150 0.96249 0.76025 1.00000
  O11 O 0.10850 0.46249 0.73975 1.00000
  O12 O 0.60850 0.03751 0.23975 1.00000
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