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HEAS Data Platform · Materials Science Database

Tb7AlSn5

Alexandria ALEX

Alex-ID: agm003679481 · Space group: Imm2 (#44)

Basic Information

Formula
Tb7AlSn5
Alex-ID
agm003679481
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
369.86
ų
Cell a
6.1820
Å
Cell b
8.3376
Å
Cell c
8.3376
Å
α angle
85.41
°
β angle
68.24
°
γ angle
68.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7AlSn5
Tb
7.00 · 53.8%
Al
1.00 · 7.7%
Sn
5.00 · 38.5%

Energy & Stability

Energy above hull
0.3110
eV/atom
Formation energy
-0.4132
eV/atom
Corrected total energy
-61.5571
eV
Raw total energy
-61.5571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
12.1590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

Tb5Sn4 TbAl2 Tb5Sn3

Computed at

2022-04-10 05:55:29.544517

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: agm003679481).

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 agm003679481
data_agm003679481
_cell_length_a     6.18205
_cell_length_b     8.33759
_cell_length_c     8.33759
_cell_angle_alpha  85.40519
_cell_angle_beta   68.23913
_cell_angle_gamma  68.23913
_cell_volume       369.86141
_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 0.61976 0.38024 0.38024 1.00000
  Tb2 Tb 0.21998 0.78002 0.78002 1.00000
  Tb3 Tb 0.01566 0.31429 0.65440 1.00000
  Tb4 Tb 0.01566 0.65440 0.31429 1.00000
  Tb5 Tb 0.28075 0.21925 0.21925 1.00000
  Tb6 Tb 0.53174 0.80811 0.12842 1.00000
  Tb7 Tb 0.53174 0.12842 0.80811 1.00000
  Al1 Al 0.92192 0.07808 0.07808 1.00000
  Sn1 Sn 0.52235 0.98924 0.46889 1.00000
  Sn2 Sn 0.01951 0.98924 0.46889 1.00000
  Sn3 Sn 0.52235 0.46889 0.98924 1.00000
  Sn4 Sn 0.01951 0.46889 0.98924 1.00000
  Sn5 Sn 0.77906 0.72094 0.72094 1.00000
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