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ZnTc7

Alexandria ALEX

Alex-ID: agm005495265 · Space group: Fm-3m (#225)

Basic Information

Formula
ZnTc7
Alex-ID
agm005495265
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
116.35
ų
Cell a
5.4797
Å
Cell b
5.4797
Å
Cell c
5.4797
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnTc7
Zn
1.00 · 12.5%
Tc
7.00 · 87.5%

Energy & Stability

Energy above hull
0.2011
eV/atom
Formation energy
0.1878
eV/atom
Corrected total energy
-72.3380
eV
Raw total energy
-72.3380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3090
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

ZnTc2 Tc

Computed at

2023-03-19 05:10:06.495353

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: agm005495265).

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 agm005495265
data_agm005495265
_cell_length_a     5.47967
_cell_length_b     5.47967
_cell_length_c     5.47967
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       116.34505
_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 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
  Tc3 Tc 0.00000 0.50000 0.50000 1.00000
  Tc4 Tc 0.50000 0.50000 0.00000 1.00000
  Tc5 Tc 0.00000 0.50000 0.00000 1.00000
  Tc6 Tc 0.50000 0.00000 0.00000 1.00000
  Tc7 Tc 0.50000 0.50000 0.50000 1.00000
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