Navigation

HEAS Data Platform · Materials Science Database

TaZn

Alexandria ALEX

Alex-ID: agm005496130 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
TaZn
Alex-ID
agm005496130
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
138.66
ų
Cell a
4.3051
Å
Cell b
4.3051
Å
Cell c
8.6385
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaZn
Ta
4.00 · 50.0%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5169
eV/atom
Formation energy
0.4449
eV/atom
Corrected total energy
-48.9640
eV
Raw total energy
-48.9640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0494
eV
DOS at Fermi level
6.1191
Total magnetisation
2.7203
μB

Additional Information

Prototype ID

AB_61_spg194

Decomposition

Ta6Zn7 Ta

Computed at

2023-03-19 05:10:23.468831

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: agm005496130).

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 agm005496130
data_agm005496130
_cell_length_a     4.30512
_cell_length_b     4.30512
_cell_length_c     8.63848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       138.65570
_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 0.33333 0.66667 0.08106 1.00000
  Ta2 Ta 0.66667 0.33333 0.58106 1.00000
  Ta3 Ta 0.66667 0.33333 0.91894 1.00000
  Ta4 Ta 0.33333 0.66667 0.41894 1.00000
  Zn1 Zn 0.00000 0.00000 0.25000 1.00000
  Zn2 Zn 0.00000 0.00000 0.75000 1.00000
  Zn3 Zn 0.33333 0.66667 0.75000 1.00000
  Zn4 Zn 0.66667 0.33333 0.25000 1.00000
Get direct link