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Zn2Tc3

Alexandria ALEX

Alex-ID: agm005507729 · Space group: Fdd2 (#43)

Basic Information

Formula
Zn2Tc3
Alex-ID
agm005507729
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
144.90
ų
Cell a
8.0498
Å
Cell b
7.0859
Å
Cell c
5.1170
Å
α angle
80.80
°
β angle
60.34
°
γ angle
38.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Tc3
Zn
4.00 · 40.0%
Tc
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2465
eV/atom
Formation energy
0.2085
eV/atom
Corrected total energy
-65.2238
eV
Raw total energy
-65.2238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
7.5879
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3_588_spg43

Decomposition

ZnTc2 Zn3Tc

Computed at

2023-03-20 13:39:07.068336

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: agm005507729).

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 agm005507729
data_agm005507729
_cell_length_a     8.04980
_cell_length_b     7.08594
_cell_length_c     5.11700
_cell_angle_alpha  80.79939
_cell_angle_beta   60.33545
_cell_angle_gamma  38.86516
_cell_volume       144.90163
_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 0.35054 0.55213 0.15799 1.00000
  Zn2 Zn 0.93934 0.15799 0.55213 1.00000
  Zn3 Zn 0.69787 0.89946 0.31066 1.00000
  Zn4 Zn 0.09201 0.31066 0.89946 1.00000
  Tc1 Tc 0.31675 0.49631 0.69803 1.00000
  Tc2 Tc 0.48891 0.69803 0.49631 1.00000
  Tc3 Tc 0.75369 0.93325 0.76109 1.00000
  Tc4 Tc 0.55197 0.76109 0.93325 1.00000
  Tc5 Tc 0.90447 0.09553 0.09553 1.00000
  Tc6 Tc 0.15447 0.34553 0.34553 1.00000
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