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Al3(Zn2Tc)2

Alexandria ALEX

Alex-ID: agm005654834 · Space group: C2/m (#12)

Basic Information

Formula
Al3(Zn2Tc)2
Alex-ID
agm005654834
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.38
ų
Cell a
3.4863
Å
Cell b
5.0523
Å
Cell c
8.1805
Å
α angle
74.94
°
β angle
77.70
°
γ angle
69.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3(Zn2Tc)2
Al
3.00 · 33.3%
Zn
4.00 · 44.4%
Tc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-0.1963
eV/atom
Corrected total energy
-38.8486
eV
Raw total energy
-38.8486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

Zn7Tc Al2Tc Zn

Computed at

2023-06-26 17:12:46.759746

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: agm005654834).

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 agm005654834
data_agm005654834
_cell_length_a     3.48632
_cell_length_b     5.05228
_cell_length_c     8.18051
_cell_angle_alpha  74.94147
_cell_angle_beta   77.69668
_cell_angle_gamma  69.81673
_cell_volume       129.38108
_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
  Al1 Al 0.32670 0.79072 0.55589 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.67330 0.20928 0.44411 1.00000
  Zn1 Zn 0.67596 0.53865 0.10944 1.00000
  Zn2 Zn 0.98342 0.35931 0.67384 1.00000
  Zn3 Zn 0.01658 0.64069 0.32616 1.00000
  Zn4 Zn 0.32404 0.46135 0.89056 1.00000
  Tc1 Tc 0.34738 0.08160 0.22364 1.00000
  Tc2 Tc 0.65262 0.91840 0.77636 1.00000
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