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TbTl2SbO4

Alexandria ALEX

Alex-ID: agm004868652 · Space group: Imma (#74)

Basic Information

Formula
TbTl2SbO4
Alex-ID
agm004868652
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
276.87
ų
Cell a
7.3157
Å
Cell b
7.3157
Å
Cell c
7.2453
Å
α angle
119.68
°
β angle
119.68
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTl2SbO4
Tb
2.00 · 12.5%
Tl
4.00 · 25.0%
Sb
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2948
eV/atom
Formation energy
-1.8781
eV/atom
Corrected total energy
-96.6890
eV
Raw total energy
-91.0706
eV

Electronic Structure

Indirect band gap
0.1203
eV
Direct band gap
0.1203
eV
DOS at Fermi level
0.3751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

TlSbO3 Tb3SbO7 Tb3Sb5O12 Tl

Computed at

2023-01-28 02:50:50.216880

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: agm004868652).

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 agm004868652
data_agm004868652
_cell_length_a     7.31567
_cell_length_b     7.31568
_cell_length_c     7.24529
_cell_angle_alpha  119.68282
_cell_angle_beta   119.68286
_cell_angle_gamma  89.96678
_cell_volume       276.87379
_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 0.00001 1.00000
  Tb2 Tb 1.00000 0.50000 0.49999 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.50000 0.50000 1.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.99999 0.00000 1.00000 1.00000
  O1 O 0.17860 0.72246 0.95054 1.00000
  O2 O 0.77753 0.32141 0.54946 1.00000
  O3 O 0.22246 0.67858 0.45054 1.00000
  O4 O 0.82142 0.27754 0.04946 1.00000
  O5 O 0.77443 0.72554 0.95962 1.00000
  O6 O 0.77446 0.72557 0.54038 1.00000
  O7 O 0.22554 0.27444 0.45962 1.00000
  O8 O 0.22556 0.27446 0.04038 1.00000
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