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Ta4Zn3

Alexandria ALEX

Alex-ID: agm005487117 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta4Zn3
Alex-ID
agm005487117
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
119.60
ų
Cell a
10.4698
Å
Cell b
10.4698
Å
Cell c
10.4698
Å
α angle
161.16
°
β angle
161.16
°
γ angle
26.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Zn3
Ta
4.00 · 57.1%
Zn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2404
eV/atom
Formation energy
0.1787
eV/atom
Corrected total energy
-49.9942
eV
Raw total energy
-49.9942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.1847
Total magnetisation
0.0044
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

Ta6Zn7 Ta

Computed at

2023-03-18 03:13:52.048031

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: agm005487117).

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 agm005487117
data_agm005487117
_cell_length_a     10.46984
_cell_length_b     10.46984
_cell_length_c     10.46984
_cell_angle_alpha  161.16288
_cell_angle_beta   161.16288
_cell_angle_gamma  26.76252
_cell_volume       119.60098
_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 0.85820 0.85820 0.00000 1.00000
  Ta2 Ta 0.57391 0.57391 0.00000 1.00000
  Ta3 Ta 0.42609 0.42609 0.00000 1.00000
  Ta4 Ta 0.14180 0.14180 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.71700 0.71700 0.00000 1.00000
  Zn3 Zn 0.28300 0.28300 0.00000 1.00000
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