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K2Ta2Co

Alexandria ALEX

Alex-ID: agm002984792 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
K2Ta2Co
Alex-ID
agm002984792
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
309.13
ų
Cell a
10.5672
Å
Cell b
10.5672
Å
Cell c
2.7683
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ta2Co
K
4.00 · 40.0%
Co
2.00 · 20.0%
Ta
4.00 · 40.0%

Energy & Stability

Energy above hull
2.0453
eV/atom
Formation energy
1.8983
eV/atom
Corrected total energy
-47.0842
eV
Raw total energy
-47.0842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5397
Total magnetisation
2.4704
μB

Additional Information

Prototype ID

AB2C2_600_spg127

Decomposition

Ta2Co K

Computed at

2023-03-26 00:52:19.567311

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: agm002984792).

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 agm002984792
data_agm002984792
_cell_length_a     10.56723
_cell_length_b     10.56723
_cell_length_c     2.76831
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.12738
_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 0.29266 0.79266 0.00000 1.00000
  K2 K 0.79266 0.70734 0.00000 1.00000
  K3 K 0.70734 0.20734 0.00000 1.00000
  K4 K 0.20734 0.29266 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.08244 0.58244 0.50000 1.00000
  Ta2 Ta 0.58244 0.91756 0.50000 1.00000
  Ta3 Ta 0.91756 0.41756 0.50000 1.00000
  Ta4 Ta 0.41756 0.08244 0.50000 1.00000
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