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KRe2NiSe8

Alexandria ALEX

Alex-ID: agm004894271 · Space group: R-3 (#148)

Basic Information

Formula
KRe2NiSe8
Alex-ID
agm004894271
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
326.64
ų
Cell a
6.2586
Å
Cell b
6.2586
Å
Cell c
10.2847
Å
α angle
72.29
°
β angle
72.29
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRe2NiSe8
K
1.00 · 8.3%
Re
2.00 · 16.7%
Ni
1.00 · 8.3%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2155
eV/atom
Formation energy
-0.2220
eV/atom
Corrected total energy
-62.3707
eV
Raw total energy
-62.3707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9879
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

K4Re6Se13 K2Se5 ReSe2 NiSe2

Computed at

2023-01-01 22:25:53.166725

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: agm004894271).

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 agm004894271
data_agm004894271
_cell_length_a     6.25859
_cell_length_b     6.25859
_cell_length_c     10.28470
_cell_angle_alpha  72.28592
_cell_angle_beta   72.28592
_cell_angle_gamma  60.00000
_cell_volume       326.63853
_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 0.50000 1.00000
  Re1 Re 0.25460 0.25460 0.23620 1.00000
  Re2 Re 0.74540 0.74540 0.76380 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.17510 0.17510 0.47469 1.00000
  Se2 Se 0.62801 0.28283 0.14716 1.00000
  Se3 Se 0.82490 0.82490 0.52531 1.00000
  Se4 Se 0.94200 0.62801 0.14716 1.00000
  Se5 Se 0.05800 0.37199 0.85284 1.00000
  Se6 Se 0.28283 0.94200 0.14716 1.00000
  Se7 Se 0.71717 0.05800 0.85284 1.00000
  Se8 Se 0.37199 0.71717 0.85284 1.00000
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