Navigation

HEAS Data Platform · Materials Science Database

Zn5Tc

Alexandria ALEX

Alex-ID: agm005545997 · Space group: Cmcm (#63)

Basic Information

Formula
Zn5Tc
Alex-ID
agm005545997
Elements
2
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
172.49
ų
Cell a
9.1685
Å
Cell b
5.3768
Å
Cell c
7.3534
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5Tc
Zn
10.00 · 83.3%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.0183
eV/atom
Corrected total energy
-33.7343
eV
Raw total energy
-33.7343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0539
eV
DOS at Fermi level
4.0254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_496_spg11

Decomposition

Zn7Tc Zn3Tc

Computed at

2023-05-29 08:06:05.132575

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: agm005545997).

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 agm005545997
data_agm005545997
_cell_length_a     9.16845
_cell_length_b     5.37679
_cell_length_c     7.35336
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00002
_cell_angle_gamma  151.58564
_cell_volume       172.49268
_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 0.76980 0.65546 0.25000 1.00000
  Zn2 Zn 0.23020 0.34454 0.75000 1.00000
  Zn3 Zn 0.74168 0.35786 0.91712 1.00000
  Zn4 Zn 0.25832 0.64214 0.41712 1.00000
  Zn5 Zn 0.25832 0.64214 0.08288 1.00000
  Zn6 Zn 0.74168 0.35786 0.58288 1.00000
  Zn7 Zn 0.74179 0.86758 0.91723 1.00000
  Zn8 Zn 0.25821 0.13242 0.41723 1.00000
  Zn9 Zn 0.25821 0.13242 0.08277 1.00000
  Zn10 Zn 0.74179 0.86758 0.58277 1.00000
  Tc1 Tc 0.77353 0.16111 0.25000 1.00000
  Tc2 Tc 0.22647 0.83889 0.75000 1.00000
Get direct link