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Ac2TbSn5

Alexandria ALEX

Alex-ID: agm003470107 · Space group: I4mm (#107)

Basic Information

Formula
Ac2TbSn5
Alex-ID
agm003470107
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
241.70
ų
Cell a
7.4767
Å
Cell b
7.4767
Å
Cell c
6.8329
Å
α angle
123.21
°
β angle
123.20
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2TbSn5
Ac
2.00 · 25.0%
Tb
1.00 · 12.5%
Sn
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-0.5667
eV/atom
Corrected total energy
-37.3966
eV
Raw total energy
-37.3966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_413_spg107

Decomposition

Ac3Sn5 Ac3Sn4 TbSn2

Computed at

2022-05-02 20:52:33.590912

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: agm003470107).

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 agm003470107
data_agm003470107
_cell_length_a     7.47666
_cell_length_b     7.47667
_cell_length_c     6.83290
_cell_angle_alpha  123.20739
_cell_angle_beta   123.20237
_cell_angle_gamma  89.97801
_cell_volume       241.70200
_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
  Ac1 Ac 0.23856 0.73822 0.47658 1.00000
  Ac2 Ac 0.73832 0.23876 0.47658 1.00000
  Tb1 Tb 0.13157 0.13151 0.26302 1.00000
  Sn1 Sn 0.69402 0.26866 0.96239 1.00000
  Sn2 Sn 0.26834 0.26838 0.96212 1.00000
  Sn3 Sn 0.69372 0.69376 0.96307 1.00000
  Sn4 Sn 0.26890 0.69414 0.96275 1.00000
  Sn5 Sn 0.74358 0.74357 0.48751 1.00000
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