Navigation

HEAS Data Platform · Materials Science Database

Tb5Sc3O

Alexandria ALEX

Alex-ID: agm072355833 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Tb5Sc3O
Alex-ID
agm072355833
Elements
3
Sites
9
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
231.10
ų
Cell a
4.3951
Å
Cell b
7.1563
Å
Cell c
7.3476
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Sc3O
Tb
5.00 · 55.6%
Sc
3.00 · 33.3%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-0.6653
eV/atom
Corrected total energy
-53.1025
eV
Raw total energy
-52.4002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
13.3781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1310_spg25

Decomposition

Tb3ScO6 Tb Sc

Computed at

2024-09-24 16:50:50.776824

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: agm072355833).

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 agm072355833
data_agm072355833
_cell_length_a     4.39513
_cell_length_b     7.15625
_cell_length_c     7.34765
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.10301
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.75404 0.23506 1.00000
  Tb3 Tb 0.00000 0.24596 0.76494 1.00000
  Tb4 Tb 0.00000 0.24596 0.23506 1.00000
  Tb5 Tb 0.00000 0.75404 0.76494 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
Get direct link