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K2BaNbSe4

Alexandria ALEX

Alex-ID: agm004766037 · Space group: I-4 (#82)

Basic Information

Formula
K2BaNbSe4
Alex-ID
agm004766037
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
307.80
ų
Cell a
7.4603
Å
Cell b
7.4603
Å
Cell c
7.4603
Å
α angle
96.51
°
β angle
116.32
°
γ angle
116.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BaNbSe4
K
2.00 · 25.0%
Ba
1.00 · 12.5%
Nb
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2168
eV/atom
Formation energy
-1.1154
eV/atom
Corrected total energy
-37.0825
eV
Raw total energy
-37.0825
eV

Electronic Structure

Indirect band gap
0.0203
eV
Direct band gap
0.3356
eV
DOS at Fermi level
2.5298
Total magnetisation
1.0095
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

K3NbSe4 K2(NbSe2)3 BaSe Nb

Computed at

2022-07-18 02:29:36.240902

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: agm004766037).

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 agm004766037
data_agm004766037
_cell_length_a     7.46031
_cell_length_b     7.46031
_cell_length_c     7.46031
_cell_angle_alpha  96.50945
_cell_angle_beta   116.31568
_cell_angle_gamma  116.31568
_cell_volume       307.79771
_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 0.75000 0.25000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.50000 0.25000 0.75000 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.59487 0.40363 0.40484 1.00000
  Se2 Se 0.00121 0.19123 0.59637 1.00000
  Se3 Se 0.99879 0.59516 0.19003 1.00000
  Se4 Se 0.40513 0.80997 0.80877 1.00000
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