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Tb3ZnSn

Alexandria ALEX

Alex-ID: agm003728366 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Tb3ZnSn
Alex-ID
agm003728366
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
534.07
ų
Cell a
5.9462
Å
Cell b
8.3965
Å
Cell c
10.6970
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3ZnSn
Tb
12.00 · 60.0%
Zn
4.00 · 20.0%
Sn
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2656
eV/atom
Formation energy
-0.2542
eV/atom
Corrected total energy
-81.7954
eV
Raw total energy
-81.7954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
16.4038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1651_spg62

Decomposition

Tb2Zn TbZn Tb5Sn3

Computed at

2022-04-18 05:05:37.102832

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: agm003728366).

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 agm003728366
data_agm003728366
_cell_length_a     5.94619
_cell_length_b     8.39654
_cell_length_c     10.69702
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       534.07414
_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 0.98708 0.13697 0.09813 1.00000
  Tb2 Tb 0.51292 0.63697 0.59813 1.00000
  Tb3 Tb 0.51292 0.63697 0.90187 1.00000
  Tb4 Tb 0.01292 0.86303 0.59813 1.00000
  Tb5 Tb 0.01292 0.86303 0.90187 1.00000
  Tb6 Tb 0.48708 0.36303 0.40187 1.00000
  Tb7 Tb 0.48708 0.36303 0.09813 1.00000
  Tb8 Tb 0.98708 0.13697 0.40187 1.00000
  Tb9 Tb 0.27999 0.21434 0.75000 1.00000
  Tb10 Tb 0.22001 0.71434 0.25000 1.00000
  Tb11 Tb 0.72001 0.78566 0.25000 1.00000
  Tb12 Tb 0.77999 0.28566 0.75000 1.00000
  Zn1 Zn 0.08113 0.57007 0.75000 1.00000
  Zn2 Zn 0.41887 0.07007 0.25000 1.00000
  Zn3 Zn 0.91887 0.42993 0.25000 1.00000
  Zn4 Zn 0.58113 0.92993 0.75000 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.00000 0.50000 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Sn4 Sn 0.00000 0.50000 0.50000 1.00000
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