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ZnTcSn3

Alexandria ALEX

Alex-ID: agm003733181 · Space group: R-3 (#148)

Basic Information

Formula
ZnTcSn3
Alex-ID
agm003733181
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
227.57
ų
Cell a
6.4836
Å
Cell b
6.4838
Å
Cell c
7.2859
Å
α angle
63.58
°
β angle
63.58
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnTcSn3
Zn
2.00 · 20.0%
Tc
2.00 · 20.0%
Sn
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2391
eV/atom
Formation energy
0.1658
eV/atom
Corrected total energy
-45.6474
eV
Raw total energy
-45.6474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.9930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2690_spg148

Decomposition

Zn3Tc ZnTcSn4 ZnTc2

Computed at

2022-04-18 04:57:46.436816

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: agm003733181).

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 agm003733181
data_agm003733181
_cell_length_a     6.48360
_cell_length_b     6.48375
_cell_length_c     7.28592
_cell_angle_alpha  63.58056
_cell_angle_beta   63.57981
_cell_angle_gamma  60.00022
_cell_volume       227.56541
_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
  Zn1 Zn 0.82399 0.82399 0.52804 1.00000
  Zn2 Zn 0.17601 0.17601 0.47196 1.00000
  Tc1 Tc 0.32045 0.32043 0.03869 1.00000
  Tc2 Tc 0.67955 0.67957 0.96131 1.00000
  Sn1 Sn 0.74067 0.37948 0.75282 1.00000
  Sn2 Sn 0.12706 0.74066 0.75281 1.00000
  Sn3 Sn 0.37950 0.12703 0.75282 1.00000
  Sn4 Sn 0.25933 0.62052 0.24718 1.00000
  Sn5 Sn 0.87295 0.25934 0.24719 1.00000
  Sn6 Sn 0.62051 0.87297 0.24718 1.00000
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