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TaZn2

Alexandria ALEX

Alex-ID: agm005465097 · Space group: Cmcm (#63)

Basic Information

Formula
TaZn2
Alex-ID
agm005465097
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
95.88
ų
Cell a
7.4130
Å
Cell b
7.4130
Å
Cell c
4.7259
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaZn2
Ta
2.00 · 33.3%
Zn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
0.0438
eV/atom
Corrected total energy
-28.5552
eV
Raw total energy
-28.5552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_60_spg63

Decomposition

TaZn2

Computed at

2023-03-22 02:22:25.586704

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: agm005465097).

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 agm005465097
data_agm005465097
_cell_length_a     7.41304
_cell_length_b     7.41304
_cell_length_c     4.72588
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.33348
_cell_volume       95.88303
_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 0.94775 0.05225 0.75000 1.00000
  Ta2 Ta 0.05225 0.94775 0.25000 1.00000
  Zn1 Zn 0.61828 0.38172 0.75000 1.00000
  Zn2 Zn 0.72175 0.27825 0.25000 1.00000
  Zn3 Zn 0.27825 0.72175 0.75000 1.00000
  Zn4 Zn 0.38172 0.61828 0.25000 1.00000
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