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Tb2Zn2Sn

Alexandria ALEX

Alex-ID: agm003395986 · Space group: Immm (#71)

Basic Information

Formula
Tb2Zn2Sn
Alex-ID
agm003395986
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
115.18
ų
Cell a
4.2556
Å
Cell b
5.8476
Å
Cell c
5.8476
Å
α angle
60.81
°
β angle
68.66
°
γ angle
68.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Zn2Sn
Tb
2.00 · 40.0%
Zn
2.00 · 40.0%
Sn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
-0.4362
eV/atom
Corrected total energy
-18.0051
eV
Raw total energy
-18.0051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
4.5163
Total magnetisation
0.0046
μB

Additional Information

Prototype ID

AB2C2_2031_spg12

Decomposition

Tb2Zn3Sn Tb5Sn3 TbZn2

Computed at

2022-02-12 03:18:33.607313

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: agm003395986).

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 agm003395986
data_agm003395986
_cell_length_a     4.25559
_cell_length_b     5.84760
_cell_length_c     5.84760
_cell_angle_alpha  60.81019
_cell_angle_beta   68.66164
_cell_angle_gamma  68.66164
_cell_volume       115.17819
_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 0.78534 0.71466 0.71466 1.00000
  Tb2 Tb 0.21466 0.28534 0.28534 1.00000
  Zn1 Zn 0.50000 0.29299 0.70701 1.00000
  Zn2 Zn 0.50000 0.70701 0.29299 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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