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K2NbFeSe4

Alexandria ALEX

Alex-ID: agm017760591 · Space group: Fddd (#70)

Basic Information

Formula
K2NbFeSe4
Alex-ID
agm017760591
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
488.26
ų
Cell a
7.4434
Å
Cell b
7.4434
Å
Cell c
12.6457
Å
α angle
84.95
°
β angle
95.05
°
γ angle
45.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NbFeSe4
K
4.00 · 25.0%
Nb
2.00 · 12.5%
Fe
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.9052
eV/atom
Corrected total energy
-83.8812
eV
Raw total energy
-83.8812
eV

Electronic Structure

Indirect band gap
0.4597
eV
Direct band gap
0.5192
eV
DOS at Fermi level
0.9737
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D4_959_spg15

Decomposition

KNbFeSe3 K3NbSe4 FeSe

Computed at

2025-01-18 09:55:23

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: agm017760591).

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 agm017760591
data_agm017760591
_cell_length_a     7.44344
_cell_length_b     7.44344
_cell_length_c     12.64568
_cell_angle_alpha  84.94650
_cell_angle_beta   95.05350
_cell_angle_gamma  45.68858
_cell_volume       488.26405
_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 0.69540 0.05523 0.89245 1.00000
  K2 K 0.05523 0.69540 0.60755 1.00000
  K3 K 0.30460 0.94477 0.10755 1.00000
  K4 K 0.94477 0.30460 0.39245 1.00000
  Nb1 Nb 0.12519 0.12519 0.75000 1.00000
  Nb2 Nb 0.87481 0.87481 0.25000 1.00000
  Fe1 Fe 0.62525 0.62525 0.75000 1.00000
  Fe2 Fe 0.37475 0.37475 0.25000 1.00000
  Se1 Se 0.57433 0.97042 0.36188 1.00000
  Se2 Se 0.66807 0.28649 0.13819 1.00000
  Se3 Se 0.97042 0.57433 0.13812 1.00000
  Se4 Se 0.28649 0.66807 0.36181 1.00000
  Se5 Se 0.42567 0.02958 0.63812 1.00000
  Se6 Se 0.33193 0.71351 0.86181 1.00000
  Se7 Se 0.02958 0.42567 0.86188 1.00000
  Se8 Se 0.71351 0.33193 0.63819 1.00000
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