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KTa

Alexandria ALEX

Alex-ID: agm005495189 · Space group: Pnma (#62)

Basic Information

Formula
KTa
Alex-ID
agm005495189
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
271.09
ų
Cell a
2.9031
Å
Cell b
7.0527
Å
Cell c
13.2402
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTa
K
4.00 · 50.0%
Ta
4.00 · 50.0%

Energy & Stability

Energy above hull
1.2439
eV/atom
Formation energy
1.2439
eV/atom
Corrected total energy
-41.8679
eV
Raw total energy
-41.8679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1140
eV
DOS at Fermi level
7.3377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1603_spg62

Decomposition

Ta K

Computed at

2023-03-19 00:38:27.607917

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: agm005495189).

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 agm005495189
data_agm005495189
_cell_length_a     2.90308
_cell_length_b     7.05274
_cell_length_c     13.24025
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.08974
_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 0.75000 0.89846 0.15267 1.00000
  K2 K 0.25000 0.39846 0.34733 1.00000
  K3 K 0.75000 0.60154 0.65267 1.00000
  K4 K 0.25000 0.10154 0.84733 1.00000
  Ta1 Ta 0.75000 0.40864 0.06414 1.00000
  Ta2 Ta 0.25000 0.90864 0.43586 1.00000
  Ta3 Ta 0.75000 0.09136 0.56414 1.00000
  Ta4 Ta 0.25000 0.59136 0.93586 1.00000
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