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KNiTeHRuSe

Alexandria ALEX

Alex-ID: agm006358060 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KNiTeHRuSe
Alex-ID
agm006358060
Elements
6
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
133.96
ų
Cell a
4.0555
Å
Cell b
5.3973
Å
Cell c
6.8230
Å
α angle
107.40
°
β angle
108.47
°
γ angle
91.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNiTeHRuSe
K
1.00 · 16.7%
Ni
1.00 · 16.7%
Te
1.00 · 16.7%
H
1.00 · 16.7%
Ru
1.00 · 16.7%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1924
eV/atom
Formation energy
-0.2664
eV/atom
Corrected total energy
-27.6321
eV
Raw total energy
-27.6321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3473
eV
DOS at Fermi level
3.4627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF_12_spg8

Decomposition

NiH K2Ni3Se4 KHSe Te2Ru K2Te Ru

Computed at

2024-06-24 12:08:32.856050

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: agm006358060).

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 agm006358060
data_agm006358060
_cell_length_a     4.05547
_cell_length_b     5.39734
_cell_length_c     6.82296
_cell_angle_alpha  107.39703
_cell_angle_beta   108.46603
_cell_angle_gamma  91.51523
_cell_volume       133.96026
_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 0.52691 0.45457 0.19742 1.00000
  Ni1 Ni 0.73729 0.04095 0.67170 1.00000
  Te1 Te 0.20175 0.27780 0.60763 1.00000
  H1 H 0.40527 0.79360 0.54018 1.00000
  Ru1 Ru 0.27910 0.78027 0.75751 1.00000
  Se1 Se 0.89435 0.88065 0.97052 1.00000
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