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TbSc2(ZnSn)2

Alexandria ALEX

Alex-ID: agm004549554 · Space group: R-3m (#166)

Basic Information

Formula
TbSc2(ZnSn)2
Alex-ID
agm004549554
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.93
ų
Cell a
4.6728
Å
Cell b
4.6728
Å
Cell c
8.7767
Å
α angle
74.56
°
β angle
74.56
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSc2(ZnSn)2
Tb
1.00 · 14.3%
Sc
2.00 · 28.6%
Zn
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2391
eV/atom
Formation energy
-0.3439
eV/atom
Corrected total energy
-30.2648
eV
Raw total energy
-30.2648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3287
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Sc6Sn5 ScZn3 Tb2Sc3Sn4 TbZnSn

Computed at

2022-06-23 01:12:17.853062

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: agm004549554).

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 agm004549554
data_agm004549554
_cell_length_a     4.67276
_cell_length_b     4.67276
_cell_length_c     8.77670
_cell_angle_alpha  74.56159
_cell_angle_beta   74.56159
_cell_angle_gamma  60.00000
_cell_volume       157.92706
_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 0.00000 0.00000 1.00000
  Sc1 Sc 0.13538 0.13538 0.59387 1.00000
  Sc2 Sc 0.86462 0.86462 0.40613 1.00000
  Zn1 Zn 0.55737 0.55737 0.32788 1.00000
  Zn2 Zn 0.44263 0.44263 0.67212 1.00000
  Sn1 Sn 0.73739 0.73739 0.78783 1.00000
  Sn2 Sn 0.26261 0.26261 0.21217 1.00000
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