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Tb4Dy2Sn3O2

Alexandria ALEX

Alex-ID: agm004489415 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb4Dy2Sn3O2
Alex-ID
agm004489415
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
272.58
ų
Cell a
4.6678
Å
Cell b
4.6678
Å
Cell c
12.9387
Å
α angle
100.39
°
β angle
100.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Dy2Sn3O2
Tb
4.00 · 36.4%
Dy
2.00 · 18.2%
Sn
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-1.6401
eV/atom
Corrected total energy
-67.7031
eV
Raw total energy
-66.2985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
5.6546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Tb3Dy2Sn3 Tb5Sn3 Tb5Sn4 Dy2O3

Computed at

2022-06-18 06:06:05.994814

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: agm004489415).

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 agm004489415
data_agm004489415
_cell_length_a     4.66778
_cell_length_b     4.66778
_cell_length_c     12.93871
_cell_angle_alpha  100.39191
_cell_angle_beta   100.39191
_cell_angle_gamma  90.00000
_cell_volume       272.58390
_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 0.41648 0.91649 0.83297 1.00000
  Tb2 Tb 0.91648 0.41649 0.83297 1.00000
  Tb3 Tb 0.08352 0.58351 0.16703 1.00000
  Tb4 Tb 0.58352 0.08351 0.16703 1.00000
  Dy1 Dy 0.30639 0.30639 0.61279 1.00000
  Dy2 Dy 0.69361 0.69361 0.38721 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.17885 0.17885 0.35770 1.00000
  Sn3 Sn 0.82115 0.82115 0.64230 1.00000
  O1 O 0.40021 0.40021 0.80042 1.00000
  O2 O 0.59979 0.59979 0.19958 1.00000
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