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Tb2Al3Sn2

Alexandria ALEX

Alex-ID: agm003303552 · Space group: I2_13 (#199)

Basic Information

Formula
Tb2Al3Sn2
Alex-ID
agm003303552
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
343.14
ų
Cell a
7.6389
Å
Cell b
7.6389
Å
Cell c
7.6389
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Al3Sn2
Tb
4.00 · 28.6%
Al
6.00 · 42.9%
Sn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2773
eV/atom
Formation energy
-0.2320
eV/atom
Corrected total energy
-60.2616
eV
Raw total energy
-60.2616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_117_spg199

Decomposition

TbAl3 TbSn2

Computed at

2022-01-23 04:25:49.086041

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: agm003303552).

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 agm003303552
data_agm003303552
_cell_length_a     7.63888
_cell_length_b     7.63888
_cell_length_c     7.63888
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       343.13710
_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 1.00000 0.50316 1.00000
  Tb2 Tb 0.50000 0.50316 0.50000 1.00000
  Tb3 Tb 0.49684 0.99684 0.99684 1.00000
  Tb4 Tb 0.00316 0.50000 0.00000 1.00000
  Al1 Al 0.76950 0.75000 0.01950 1.00000
  Al2 Al 0.73050 0.25000 0.48050 1.00000
  Al3 Al 0.98050 0.23050 0.25000 1.00000
  Al4 Al 0.51950 0.26950 0.75000 1.00000
  Al5 Al 0.25000 0.01950 0.26950 1.00000
  Al6 Al 0.75000 0.48050 0.23050 1.00000
  Sn1 Sn 0.00000 1.00000 0.88965 1.00000
  Sn2 Sn 0.50000 0.88965 0.50000 1.00000
  Sn3 Sn 0.11035 0.61035 0.61035 1.00000
  Sn4 Sn 0.38965 0.50000 0.00000 1.00000
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