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Zr5Ta4

Alexandria ALEX

Alex-ID: agm005503868 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr5Ta4
Alex-ID
agm005503868
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
186.54
ų
Cell a
7.5978
Å
Cell b
7.5978
Å
Cell c
7.5978
Å
α angle
92.87
°
β angle
92.87
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Ta4
Zr
5.00 · 55.6%
Ta
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
0.1198
eV/atom
Corrected total energy
-89.0735
eV
Raw total energy
-89.0735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_12_spg139

Decomposition

Ta Zr

Computed at

2023-03-19 16:12:48.038612

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: agm005503868).

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 agm005503868
data_agm005503868
_cell_length_a     7.59776
_cell_length_b     7.59776
_cell_length_c     7.59776
_cell_angle_alpha  92.87319
_cell_angle_beta   92.87319
_cell_angle_gamma  154.12506
_cell_volume       186.54464
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.33167 0.33167 0.66334 1.00000
  Zr3 Zr 0.33167 0.66833 0.00000 1.00000
  Zr4 Zr 0.66833 0.33167 0.00000 1.00000
  Zr5 Zr 0.66833 0.66833 0.33666 1.00000
  Ta1 Ta 0.00000 0.34803 0.34803 1.00000
  Ta2 Ta 0.00000 0.65197 0.65197 1.00000
  Ta3 Ta 0.34803 0.00000 0.34803 1.00000
  Ta4 Ta 0.65197 0.00000 0.65197 1.00000
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