Navigation

HEAS Data Platform · Materials Science Database

K2NiAs2Ru

Alexandria ALEX

Alex-ID: agm047997410 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
K2NiAs2Ru
Alex-ID
agm047997410
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
344.67
ų
Cell a
5.5877
Å
Cell b
5.9040
Å
Cell c
11.1977
Å
α angle
105.10
°
β angle
104.36
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NiAs2Ru
K
4.00 · 33.3%
Ni
2.00 · 16.7%
As
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3875
eV/atom
Corrected total energy
-57.7762
eV
Raw total energy
-57.7762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
6.9471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_519_spg15

Decomposition

K2NiAs2Ru

Computed at

2025-02-07 08:47:01

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: agm047997410).

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 agm047997410
data_agm047997410
_cell_length_a     5.58766
_cell_length_b     5.90404
_cell_length_c     11.19766
_cell_angle_alpha  105.10402
_cell_angle_beta   104.36464
_cell_angle_gamma  90.00965
_cell_volume       344.66591
_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 0.89641 0.14538 0.29426 1.00000
  K2 K 0.10359 0.85462 0.70574 1.00000
  K3 K 0.60387 0.35457 0.70566 1.00000
  K4 K 0.39613 0.64543 0.29434 1.00000
  Ni1 Ni 0.99997 0.25017 0.99997 1.00000
  Ni2 Ni 0.00003 0.74983 0.00003 1.00000
  As1 As 0.30458 0.06086 0.12303 1.00000
  As2 As 0.81763 0.56083 0.12317 1.00000
  As3 As 0.18237 0.43917 0.87683 1.00000
  As4 As 0.69542 0.93914 0.87697 1.00000
  Ru1 Ru 0.49998 0.25000 0.99998 1.00000
  Ru2 Ru 0.50002 0.75000 0.00002 1.00000
Get direct link