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HEAS Data Platform · Materials Science Database

TaNbZn6

Alexandria ALEX

Alex-ID: agm069554355 · Space group: P4/mmm (#123)

Basic Information

Formula
TaNbZn6
Alex-ID
agm069554355
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
122.07
ų
Cell a
3.9369
Å
Cell b
3.9369
Å
Cell c
7.8759
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNbZn6
Ta
1.00 · 12.5%
Nb
1.00 · 12.5%
Zn
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.0982
eV/atom
Corrected total energy
-30.3774
eV
Raw total energy
-30.3774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0915
eV
DOS at Fermi level
4.0311
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Ta(NbZn4)3 Zn TaZn2

Computed at

2025-01-07 06:27:21

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: agm069554355).

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 agm069554355
data_agm069554355
_cell_length_a     3.93688
_cell_length_b     3.93688
_cell_length_c     7.87588
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       122.06853
_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 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.25024 1.00000
  Zn4 Zn 0.50000 0.00000 0.74976 1.00000
  Zn5 Zn 0.00000 0.50000 0.25024 1.00000
  Zn6 Zn 0.00000 0.50000 0.74976 1.00000
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