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Tb2Sc(SbO)2

Alexandria ALEX

Alex-ID: agm004540593 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Sc(SbO)2
Alex-ID
agm004540593
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.67
ų
Cell a
4.1315
Å
Cell b
4.1315
Å
Cell c
8.5785
Å
α angle
103.93
°
β angle
103.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sc(SbO)2
Tb
2.00 · 28.6%
Sc
1.00 · 14.3%
Sb
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2395
eV/atom
Formation energy
-2.2062
eV/atom
Corrected total energy
-49.2007
eV
Raw total energy
-47.7961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Tb2Sb5 Tb2SbO2 TbSb Sc2O3

Computed at

2022-06-22 23:33:23.193536

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: agm004540593).

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 agm004540593
data_agm004540593
_cell_length_a     4.13146
_cell_length_b     4.13146
_cell_length_c     8.57853
_cell_angle_alpha  103.93390
_cell_angle_beta   103.93390
_cell_angle_gamma  90.00000
_cell_volume       137.67435
_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 0.39000 0.39000 0.77999 1.00000
  Tb2 Tb 0.61000 0.61000 0.22001 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.18781 0.18781 0.37562 1.00000
  Sb2 Sb 0.81219 0.81219 0.62438 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
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