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TaZn5

Alexandria ALEX

Alex-ID: agm005465098 · Space group: F-43m (#216)

Basic Information

Formula
TaZn5
Alex-ID
agm005465098
Elements
2
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
91.87
ų
Cell a
5.0648
Å
Cell b
5.0648
Å
Cell c
5.0648
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaZn5
Ta
1.00 · 16.7%
Zn
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2994
eV/atom
Formation energy
0.2608
eV/atom
Corrected total energy
-16.6788
eV
Raw total energy
-16.6788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9256
Total magnetisation
0.0053
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

TaZn2 Zn

Computed at

2023-03-22 02:34:22.792354

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: agm005465098).

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 agm005465098
data_agm005465098
_cell_length_a     5.06477
_cell_length_b     5.06477
_cell_length_c     5.06477
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       91.86810
_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
  Zn1 Zn 0.62598 0.62598 0.12206 1.00000
  Zn2 Zn 0.25000 0.25000 0.25000 1.00000
  Zn3 Zn 0.62598 0.62598 0.62598 1.00000
  Zn4 Zn 0.12206 0.62598 0.62598 1.00000
  Zn5 Zn 0.62598 0.12206 0.62598 1.00000
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