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K4Ta5

Alexandria ALEX

Alex-ID: agm005502270 · Space group: I4/mmm (#139)

Basic Information

Formula
K4Ta5
Alex-ID
agm005502270
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
358.53
ų
Cell a
10.3225
Å
Cell b
10.3225
Å
Cell c
10.3225
Å
α angle
91.61
°
β angle
91.61
°
γ angle
160.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Ta5
K
4.00 · 44.4%
Ta
5.00 · 55.6%

Energy & Stability

Energy above hull
1.1718
eV/atom
Formation energy
1.1718
eV/atom
Corrected total energy
-53.1253
eV
Raw total energy
-53.1253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
12.3676
Total magnetisation
1.8241
μB

Additional Information

Prototype ID

A4B5_61_spg139

Decomposition

Ta K

Computed at

2023-03-19 13:39:07.244539

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: agm005502270).

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 agm005502270
data_agm005502270
_cell_length_a     10.32246
_cell_length_b     10.32246
_cell_length_c     10.32246
_cell_angle_alpha  91.61160
_cell_angle_beta   91.61160
_cell_angle_gamma  160.69152
_cell_volume       358.53295
_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 0.69495 0.00000 0.69495 1.00000
  K2 K 0.30505 0.00000 0.30505 1.00000
  K3 K 0.00000 0.30505 0.30505 1.00000
  K4 K 0.00000 0.69495 0.69495 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.59977 0.40023 0.00000 1.00000
  Ta3 Ta 0.40023 0.59977 0.00000 1.00000
  Ta4 Ta 0.40023 0.40023 0.80046 1.00000
  Ta5 Ta 0.59977 0.59977 0.19954 1.00000
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