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TaZnCu

Alexandria ALEX

Alex-ID: agm005647856 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
TaZnCu
Alex-ID
agm005647856
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
90.02
ų
Cell a
4.0012
Å
Cell b
2.8131
Å
Cell c
11.7043
Å
α angle
76.02
°
β angle
80.14
°
γ angle
44.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaZnCu
Ta
2.00 · 33.3%
Zn
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
0.0107
eV/atom
Corrected total energy
-34.5175
eV
Raw total energy
-34.5174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0416
eV
DOS at Fermi level
3.0955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_260_spg129

Decomposition

Ta6Zn7 Ta Cu

Computed at

2023-06-17 07:36:38.673439

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: agm005647856).

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 agm005647856
data_agm005647856
_cell_length_a     4.00124
_cell_length_b     2.81305
_cell_length_c     11.70432
_cell_angle_alpha  76.01641
_cell_angle_beta   80.14172
_cell_angle_gamma  44.76506
_cell_volume       90.02228
_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 0.74911 0.10299 0.39916 1.00000
  Ta2 Ta 0.25089 0.89701 0.60084 1.00000
  Zn1 Zn 0.74920 0.42080 0.08244 1.00000
  Zn2 Zn 0.25080 0.57920 0.91756 1.00000
  Cu1 Cu 0.24893 0.27672 0.22727 1.00000
  Cu2 Cu 0.75107 0.72328 0.77273 1.00000
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