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Tb2Sc2Sn2O

Alexandria ALEX

Alex-ID: agm004540232 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Sc2Sn2O
Alex-ID
agm004540232
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.75
ų
Cell a
4.3890
Å
Cell b
4.3890
Å
Cell c
8.7090
Å
α angle
104.59
°
β angle
104.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sc2Sn2O
Tb
2.00 · 28.6%
Sc
2.00 · 28.6%
Sn
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.4952
eV/atom
Corrected total energy
-45.3578
eV
Raw total energy
-44.6555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
7.1627
Total magnetisation
0.4744
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Tb3Sc2Sn3 Sc2O3

Computed at

2022-06-22 23:50:13.375671

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: agm004540232).

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 agm004540232
data_agm004540232
_cell_length_a     4.38902
_cell_length_b     4.38902
_cell_length_c     8.70899
_cell_angle_alpha  104.59483
_cell_angle_beta   104.59483
_cell_angle_gamma  90.00000
_cell_volume       156.75142
_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 0.16960 0.16960 0.33920 1.00000
  Tb2 Tb 0.83040 0.83040 0.66080 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.36566 0.36566 0.73132 1.00000
  Sn2 Sn 0.63434 0.63434 0.26868 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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