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KNd(YSe2)4

Alexandria ALEX

Alex-ID: agm004918062 · Space group: R3m (#160)

Basic Information

Formula
KNd(YSe2)4
Alex-ID
agm004918062
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
456.20
ų
Cell a
8.5876
Å
Cell b
8.5876
Å
Cell c
8.6951
Å
α angle
60.41
°
β angle
60.41
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNd(YSe2)4
K
1.00 · 7.1%
Nd
1.00 · 7.1%
Y
4.00 · 28.6%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
-1.7522
eV/atom
Corrected total energy
-84.1829
eV
Raw total energy
-84.1829
eV

Electronic Structure

Indirect band gap
2.0313
eV
Direct band gap
2.0673
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

KYSe2 Nd2Se3 Y2Se3

Computed at

2022-07-02 11:20:12.387016

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: agm004918062).

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 agm004918062
data_agm004918062
_cell_length_a     8.58764
_cell_length_b     8.58764
_cell_length_c     8.69508
_cell_angle_alpha  60.40793
_cell_angle_beta   60.40793
_cell_angle_gamma  60.00000
_cell_volume       456.20168
_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 0.37169 0.37169 0.88493 1.00000
  Nd1 Nd 0.00488 0.00488 0.98535 1.00000
  Y1 Y 0.62572 0.62572 0.12283 1.00000
  Y2 Y 0.00462 0.48624 0.50452 1.00000
  Y3 Y 0.48624 0.00462 0.50452 1.00000
  Y4 Y 0.00462 0.00462 0.50452 1.00000
  Se1 Se 0.24010 0.79374 0.72607 1.00000
  Se2 Se 0.79374 0.24010 0.72607 1.00000
  Se3 Se 0.24010 0.24010 0.72607 1.00000
  Se4 Se 0.23365 0.23365 0.29904 1.00000
  Se5 Se 0.75358 0.22992 0.26293 1.00000
  Se6 Se 0.22992 0.75358 0.26293 1.00000
  Se7 Se 0.75358 0.75358 0.26293 1.00000
  Se8 Se 0.75756 0.75756 0.72731 1.00000
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