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Ta(Al2Zn5)2

Alexandria ALEX

Alex-ID: agm005999949 · Space group: C2/m (#12)

Basic Information

Formula
Ta(Al2Zn5)2
Alex-ID
agm005999949
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.92
ų
Cell a
7.7015
Å
Cell b
7.9802
Å
Cell c
6.9091
Å
α angle
101.39
°
β angle
56.13
°
γ angle
61.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(Al2Zn5)2
Ta
1.00 · 6.7%
Al
4.00 · 26.7%
Zn
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
0.0368
eV/atom
Corrected total energy
-39.0649
eV
Raw total energy
-39.0649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_60_spg12

Decomposition

Al3Zn4 TaAl3 Zn

Computed at

2023-08-08 03:07:45.613574

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: agm005999949).

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 agm005999949
data_agm005999949
_cell_length_a     7.70153
_cell_length_b     7.98017
_cell_length_c     6.90910
_cell_angle_alpha  101.38951
_cell_angle_beta   56.12751
_cell_angle_gamma  61.14847
_cell_volume       236.91932
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.37014 0.83790 0.42183 1.00000
  Al2 Al 0.82074 0.57195 0.78657 1.00000
  Al3 Al 0.17926 0.42805 0.21343 1.00000
  Al4 Al 0.62986 0.16210 0.57817 1.00000
  Zn1 Zn 0.34161 0.50000 0.50000 1.00000
  Zn2 Zn 0.72290 0.29979 0.90876 1.00000
  Zn3 Zn 0.12969 0.11224 0.29255 1.00000
  Zn4 Zn 0.53449 0.88776 0.70745 1.00000
  Zn5 Zn 0.93145 0.70021 0.09124 1.00000
  Zn6 Zn 0.27710 0.70021 0.09124 1.00000
  Zn7 Zn 0.65839 0.50000 0.50000 1.00000
  Zn8 Zn 0.06855 0.29979 0.90876 1.00000
  Zn9 Zn 0.46551 0.11224 0.29255 1.00000
  Zn10 Zn 0.87031 0.88776 0.70745 1.00000
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