Navigation

HEAS Data Platform · Materials Science Database

Tb4(SeO)3

Alexandria ALEX

Alex-ID: agm076989712 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
Tb4(SeO)3
Alex-ID
agm076989712
Elements
3
Sites
20
Space group
R3c (#161)
Crystal system
trigonal
Volume
396.50
ų
Cell a
7.3574
Å
Cell b
7.3574
Å
Cell c
7.3574
Å
α angle
86.82
°
β angle
86.82
°
γ angle
86.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4(SeO)3
Tb
8.00 · 40.0%
Se
6.00 · 30.0%
O
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-2.9888
eV/atom
Corrected total energy
-147.5282
eV
Raw total energy
-143.3145
eV

Electronic Structure

Indirect band gap
2.3105
eV
Direct band gap
2.3105
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_376_spg161

Decomposition

Tb2Se3 Tb2SeO2

Computed at

2025-01-15 15:45:45

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: agm076989712).

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 agm076989712
data_agm076989712
_cell_length_a     7.35743
_cell_length_b     7.35743
_cell_length_c     7.35743
_cell_angle_alpha  86.81881
_cell_angle_beta   86.81881
_cell_angle_gamma  86.81881
_cell_volume       396.49585
_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 0.50389 0.86862 0.88808 1.00000
  Tb2 Tb 0.86862 0.88808 0.50389 1.00000
  Tb3 Tb 0.88808 0.50389 0.86862 1.00000
  Tb4 Tb 0.54687 0.54687 0.54687 1.00000
  Tb5 Tb 0.36862 0.00389 0.38808 1.00000
  Tb6 Tb 0.00389 0.38808 0.36862 1.00000
  Tb7 Tb 0.04687 0.04687 0.04687 1.00000
  Tb8 Tb 0.38808 0.36862 0.00389 1.00000
  Se1 Se 0.76272 0.15428 0.78368 1.00000
  Se2 Se 0.65428 0.26272 0.28368 1.00000
  Se3 Se 0.26272 0.28368 0.65428 1.00000
  Se4 Se 0.15428 0.78368 0.76272 1.00000
  Se5 Se 0.28368 0.65428 0.26272 1.00000
  Se6 Se 0.78368 0.76272 0.15428 1.00000
  O1 O 0.57438 0.56470 0.85247 1.00000
  O2 O 0.06470 0.07438 0.35247 1.00000
  O3 O 0.07438 0.35247 0.06470 1.00000
  O4 O 0.56470 0.85247 0.57438 1.00000
  O5 O 0.35247 0.06470 0.07438 1.00000
  O6 O 0.85247 0.57438 0.56470 1.00000
Get direct link