Navigation

HEAS Data Platform · Materials Science Database

Tb2YSbO7

Alexandria ALEX

Alex-ID: agm011233643 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Tb2YSbO7
Alex-ID
agm011233643
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
303.37
ų
Cell a
7.5407
Å
Cell b
7.5407
Å
Cell c
7.5407
Å
α angle
120.69
°
β angle
119.21
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2YSbO7
Tb
4.00 · 18.2%
Y
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-3.3725
eV/atom
Corrected total energy
-183.3106
eV
Raw total energy
-173.4785
eV

Electronic Structure

Indirect band gap
2.7947
eV
Direct band gap
2.8714
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_42_spg74

Decomposition

Y3SbO7 Tb3SbO7

Computed at

2025-03-09 03:28:33

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: agm011233643).

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 agm011233643
data_agm011233643
_cell_length_a     7.54073
_cell_length_b     7.54073
_cell_length_c     7.54073
_cell_angle_alpha  120.68512
_cell_angle_beta   119.21066
_cell_angle_gamma  90.09502
_cell_volume       303.37288
_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 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.38255 0.63255 0.75000 1.00000
  O2 O 0.61745 0.36745 0.25000 1.00000
  O3 O 0.30752 0.05752 0.25000 1.00000
  O4 O 0.88419 0.63419 0.25000 1.00000
  O5 O 0.89053 0.07382 0.21444 1.00000
  O6 O 0.35938 0.67609 0.28556 1.00000
  O7 O 0.89053 0.67609 0.81671 1.00000
  O8 O 0.35938 0.07382 0.68329 1.00000
  O9 O 0.69248 0.94248 0.75000 1.00000
  O10 O 0.11581 0.36581 0.75000 1.00000
  O11 O 0.10947 0.92618 0.78556 1.00000
  O12 O 0.64062 0.32391 0.71444 1.00000
  O13 O 0.10947 0.32391 0.18329 1.00000
  O14 O 0.64062 0.92618 0.31671 1.00000
Get direct link