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Zn9Tc2Mo

Alexandria ALEX

Alex-ID: agm101976648 · Space group: P6/mmm (#191)

Basic Information

Formula
Zn9Tc2Mo
Alex-ID
agm101976648
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
176.56
ų
Cell a
8.7636
Å
Cell b
8.7636
Å
Cell c
2.6549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn9Tc2Mo
Zn
9.00 · 75.0%
Tc
2.00 · 16.7%
Mo
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0961
eV/atom
Formation energy
0.0512
eV/atom
Corrected total energy
-42.4532
eV
Raw total energy
-42.4532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.7480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_576_spg1

Decomposition

Zn3Tc Zn3Mo

Computed at

2025-05-21 14:37:54

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: agm101976648).

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 agm101976648
data_agm101976648
_cell_length_a     8.76361
_cell_length_b     8.76361
_cell_length_c     2.65492
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01470
_cell_volume       176.55673
_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 0.67200 0.32800 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Zn4 Zn 0.67200 0.84393 0.50000 1.00000
  Zn5 Zn 0.32800 0.67200 0.50000 1.00000
  Zn6 Zn 0.84393 0.67200 0.50000 1.00000
  Zn7 Zn 0.32800 0.15607 0.50000 1.00000
  Zn8 Zn 0.00000 0.50000 0.00000 1.00000
  Zn9 Zn 0.15607 0.32800 0.50000 1.00000
  Tc1 Tc 0.83336 0.16664 0.00000 1.00000
  Tc2 Tc 0.16664 0.83336 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
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