Zn2(TcH2)3

Alexandria ALEX

Alex-ID: agm006355240 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula

Zn2(TcH2)3

Alex-ID

agm006355240

Elements

Sites

Space group

R-3c (#167)

Crystal system

trigonal

Volume

190.35

Å³

Cell a

9.3772

Cell b

9.3772

Cell c

9.3772

α angle

30.68

β angle

30.68

γ angle

30.68

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn2(TcH2)3

4.00 · 18.2%

6.00 · 27.3%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.1933

eV/atom

Formation energy

0.1043

eV/atom

Corrected total energy

-103.8914

Raw total energy

-103.8914

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

10.1046

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C6_498_spg9

Decomposition

Zn7Tc Tc4H3 ZnH2

Computed at

2024-01-29 04:08:49.622837

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: agm006355240).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006355240
data_agm006355240
_cell_length_a     9.37724
_cell_length_b     9.37724
_cell_length_c     9.37724
_cell_angle_alpha  30.67997
_cell_angle_beta   30.67997
_cell_angle_gamma  30.67997
_cell_volume       190.34779
_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 0.66626 0.66626 0.66626 1.00000
  Zn2 Zn 0.16626 0.16626 0.16626 1.00000
  Zn3 Zn 0.33374 0.33374 0.33374 1.00000
  Zn4 Zn 0.83374 0.83374 0.83374 1.00000
  Tc1 Tc 0.91540 0.25000 0.58460 1.00000
  Tc2 Tc 0.58460 0.91540 0.25000 1.00000
  Tc3 Tc 0.25000 0.58460 0.91540 1.00000
  Tc4 Tc 0.75000 0.41540 0.08460 1.00000
  Tc5 Tc 0.08460 0.75000 0.41540 1.00000
  Tc6 Tc 0.41540 0.08460 0.75000 1.00000
  H1 H 0.70975 0.20705 0.94952 1.00000
  H2 H 0.94952 0.70975 0.20705 1.00000
  H3 H 0.20705 0.94952 0.70975 1.00000
  H4 H 0.70705 0.20975 0.44952 1.00000
  H5 H 0.44952 0.70705 0.20975 1.00000
  H6 H 0.20975 0.44952 0.70705 1.00000
  H7 H 0.29025 0.79295 0.05048 1.00000
  H8 H 0.05048 0.29025 0.79295 1.00000
  H9 H 0.79295 0.05048 0.29025 1.00000
  H10 H 0.29295 0.79025 0.55048 1.00000
  H11 H 0.55048 0.29295 0.79025 1.00000
  H12 H 0.79025 0.55048 0.29295 1.00000

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