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Tb5Sb4(ClO4)3

Alexandria ALEX

Alex-ID: agm016915366 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb5Sb4(ClO4)3
Alex-ID
agm016915366
Elements
4
Sites
24
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.83
ų
Cell a
8.5816
Å
Cell b
8.5816
Å
Cell c
10.2181
Å
α angle
60.97
°
β angle
60.97
°
γ angle
36.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Sb4(ClO4)3
Tb
5.00 · 20.8%
Sb
4.00 · 16.7%
Cl
3.00 · 12.5%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-2.9161
eV/atom
Corrected total energy
-172.8977
eV
Raw total energy
-164.4702
eV

Electronic Structure

Indirect band gap
2.3297
eV
Direct band gap
2.5534
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5D12_7_spg12

Decomposition

TbSb2ClO4 Tb3Sb5O12 TbClO

Computed at

2024-09-14 07:09:09.868970

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: agm016915366).

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 agm016915366
data_agm016915366
_cell_length_a     8.58158
_cell_length_b     8.58158
_cell_length_c     10.21812
_cell_angle_alpha  60.97345
_cell_angle_beta   60.97345
_cell_angle_gamma  36.85329
_cell_volume       387.83230
_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 0.66976 0.66976 0.99561 1.00000
  Tb2 Tb 0.26014 0.26014 0.70673 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.73986 0.73986 0.29327 1.00000
  Tb5 Tb 0.33024 0.33024 0.00439 1.00000
  Sb1 Sb 0.41426 0.41426 0.26944 1.00000
  Sb2 Sb 0.92121 0.92121 0.72653 1.00000
  Sb3 Sb 0.58574 0.58574 0.73056 1.00000
  Sb4 Sb 0.07879 0.07879 0.27347 1.00000
  Cl1 Cl 0.18269 0.18269 0.49056 1.00000
  Cl2 Cl 0.81731 0.81731 0.50944 1.00000
  Cl3 Cl 0.50000 0.50000 0.50000 1.00000
  O1 O 0.94948 0.44093 0.16348 1.00000
  O2 O 0.44093 0.94948 0.16348 1.00000
  O3 O 0.71644 0.21686 0.84387 1.00000
  O4 O 0.21686 0.71644 0.84387 1.00000
  O5 O 0.87989 0.38771 0.83637 1.00000
  O6 O 0.38771 0.87989 0.83637 1.00000
  O7 O 0.05052 0.55907 0.83652 1.00000
  O8 O 0.28356 0.78314 0.15613 1.00000
  O9 O 0.12011 0.61229 0.16363 1.00000
  O10 O 0.61229 0.12011 0.16363 1.00000
  O11 O 0.55907 0.05052 0.83652 1.00000
  O12 O 0.78314 0.28356 0.15613 1.00000
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