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ZnTc

Alexandria ALEX

Alex-ID: agm005477548 · Space group: Cm (#8)

Basic Information

Formula
ZnTc
Alex-ID
agm005477548
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
86.57
ų
Cell a
5.8672
Å
Cell b
5.8672
Å
Cell c
5.3999
Å
α angle
76.76
°
β angle
76.76
°
γ angle
28.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnTc
Zn
3.00 · 50.0%
Tc
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
0.0763
eV/atom
Corrected total energy
-34.4747
eV
Raw total energy
-34.4747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1984_spg8

Decomposition

ZnTc2 Zn3Tc

Computed at

2023-03-22 03:28:26.540647

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: agm005477548).

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 agm005477548
data_agm005477548
_cell_length_a     5.86723
_cell_length_b     5.86723
_cell_length_c     5.39993
_cell_angle_alpha  76.76450
_cell_angle_beta   76.76450
_cell_angle_gamma  28.63856
_cell_volume       86.57034
_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 0.31151 0.31151 0.37697 1.00000
  Zn2 Zn 0.96399 0.96399 0.56374 1.00000
  Zn3 Zn 0.30056 0.30056 0.89819 1.00000
  Tc1 Tc 0.98623 0.98623 0.04633 1.00000
  Tc2 Tc 0.63393 0.63393 0.24174 1.00000
  Tc3 Tc 0.63712 0.63712 0.70637 1.00000
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