Navigation

HEAS Data Platform · Materials Science Database

ZrTa3

Alexandria ALEX

Alex-ID: agm005498539 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ZrTa3
Alex-ID
agm005498539
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
158.64
ų
Cell a
5.9598
Å
Cell b
5.9598
Å
Cell c
5.1575
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTa3
Zr
2.00 · 25.0%
Ta
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2930
eV/atom
Formation energy
0.2930
eV/atom
Corrected total energy
-85.8679
eV
Raw total energy
-85.8679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Ta Zr

Computed at

2023-03-19 05:19:38.327104

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: agm005498539).

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 agm005498539
data_agm005498539
_cell_length_a     5.95975
_cell_length_b     5.95975
_cell_length_c     5.15748
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       158.64417
_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
  Zr1 Zr 0.33333 0.66667 0.25000 1.00000
  Zr2 Zr 0.66667 0.33333 0.75000 1.00000
  Ta1 Ta 0.84181 0.15819 0.25000 1.00000
  Ta2 Ta 0.15819 0.84181 0.75000 1.00000
  Ta3 Ta 0.84181 0.68362 0.25000 1.00000
  Ta4 Ta 0.15819 0.31638 0.75000 1.00000
  Ta5 Ta 0.31638 0.15819 0.25000 1.00000
  Ta6 Ta 0.68362 0.84181 0.75000 1.00000
Get direct link