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KZr2Ta

Alexandria ALEX

Alex-ID: agm002844321 · Space group: I4_1/amd (#141)

Basic Information

Formula
KZr2Ta
Alex-ID
agm002844321
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
371.26
ų
Cell a
7.3932
Å
Cell b
7.3932
Å
Cell c
8.5711
Å
α angle
64.45
°
β angle
64.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZr2Ta
K
2.00 · 25.0%
Zr
4.00 · 50.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
1.6768
eV/atom
Formation energy
1.6768
eV/atom
Corrected total energy
-46.6880
eV
Raw total energy
-46.6880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1072_spg141

Decomposition

K Zr Ta

Computed at

2016-12-12 01:25:42

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: agm002844321).

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 agm002844321
data_agm002844321
_cell_length_a     7.39322
_cell_length_b     7.39322
_cell_length_c     8.57108
_cell_angle_alpha  64.45061
_cell_angle_beta   64.45061
_cell_angle_gamma  90.00000
_cell_volume       371.25805
_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
  K1 K 0.50000 0.50000 0.00000 1.00000
  K2 K 0.25000 0.75000 0.50000 1.00000
  Zr1 Zr 0.87507 0.12500 0.25000 1.00000
  Zr2 Zr 0.87493 0.62500 0.25000 1.00000
  Zr3 Zr 0.37500 0.12493 0.75000 1.00000
  Zr4 Zr 0.87500 0.12507 0.75000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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