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K2Ta3

Alexandria ALEX

Alex-ID: agm005506455 · Space group: Fdd2 (#43)

Basic Information

Formula
K2Ta3
Alex-ID
agm005506455
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
303.65
ų
Cell a
9.6920
Å
Cell b
9.1207
Å
Cell c
6.1607
Å
α angle
75.99
°
β angle
65.93
°
γ angle
38.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ta3
K
4.00 · 40.0%
Ta
6.00 · 60.0%

Energy & Stability

Energy above hull
1.6055
eV/atom
Formation energy
1.6055
eV/atom
Corrected total energy
-59.4700
eV
Raw total energy
-59.4700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
11.2395
Total magnetisation
3.0720
μB

Additional Information

Prototype ID

A2B3_568_spg43

Decomposition

Ta K

Computed at

2023-03-20 06:48:00.384198

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: agm005506455).

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 agm005506455
data_agm005506455
_cell_length_a     9.69195
_cell_length_b     9.12069
_cell_length_c     6.16072
_cell_angle_alpha  75.98932
_cell_angle_beta   65.93205
_cell_angle_gamma  38.07863
_cell_volume       303.64579
_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 0.41434 0.47664 0.30373 1.00000
  K2 K 0.80529 0.30373 0.47664 1.00000
  K3 K 0.77336 0.83566 0.44471 1.00000
  K4 K 0.94627 0.44471 0.83566 1.00000
  Ta1 Ta 0.27782 0.46754 0.89307 1.00000
  Ta2 Ta 0.36158 0.89307 0.46754 1.00000
  Ta3 Ta 0.78246 0.97218 0.88842 1.00000
  Ta4 Ta 0.35693 0.88842 0.97218 1.00000
  Ta5 Ta 0.14098 0.85902 0.85902 1.00000
  Ta6 Ta 0.39098 0.10902 0.10902 1.00000
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