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KNa2TaSe4

Alexandria ALEX

Alex-ID: agm026033643 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
KNa2TaSe4
Alex-ID
agm026033643
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
254.86
ų
Cell a
6.9483
Å
Cell b
6.9483
Å
Cell c
6.9483
Å
α angle
113.42
°
β angle
113.42
°
γ angle
101.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa2TaSe4
K
1.00 · 12.5%
Na
2.00 · 25.0%
Ta
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-1.0286
eV/atom
Corrected total energy
-37.7838
eV
Raw total energy
-37.7838
eV

Electronic Structure

Indirect band gap
2.0782
eV
Direct band gap
2.0782
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

K2NaTaSe4 Na3TaSe4

Computed at

2024-10-27 04:27:58.756200

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: agm026033643).

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 agm026033643
data_agm026033643
_cell_length_a     6.94832
_cell_length_b     6.94832
_cell_length_c     6.94832
_cell_angle_alpha  113.41878
_cell_angle_beta   113.41878
_cell_angle_gamma  101.83551
_cell_volume       254.86127
_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
  Na1 Na 0.75000 0.25000 0.50000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.97010 0.97010 0.62889 1.00000
  Se2 Se 0.02990 0.65879 0.00000 1.00000
  Se3 Se 0.65879 0.02990 0.00000 1.00000
  Se4 Se 0.34121 0.34121 0.37111 1.00000
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