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HEAS Data Platform · Materials Science Database

K3Ni2

Alexandria ALEX

Alex-ID: agm005506808 · Space group: Fdd2 (#43)

Basic Information

Formula
K3Ni2
Alex-ID
agm005506808
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
323.32
ų
Cell a
12.8558
Å
Cell b
11.1920
Å
Cell c
7.0490
Å
α angle
86.48
°
β angle
60.34
°
γ angle
33.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ni2
K
6.00 · 60.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5317
eV/atom
Formation energy
0.5317
eV/atom
Corrected total energy
-24.4320
eV
Raw total energy
-24.4320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
9.7141
Total magnetisation
1.9667
μB

Additional Information

Prototype ID

A2B3_110_spg43

Decomposition

Ni K

Computed at

2023-03-21 01:11:14.359717

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: agm005506808).

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 agm005506808
data_agm005506808
_cell_length_a     12.85580
_cell_length_b     11.19202
_cell_length_c     7.04896
_cell_angle_alpha  86.48364
_cell_angle_beta   60.33595
_cell_angle_gamma  33.18041
_cell_volume       323.31521
_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 0.45245 0.29795 0.78190 1.00000
  K2 K 0.46770 0.78190 0.29795 1.00000
  K3 K 0.95205 0.79755 0.78230 1.00000
  K4 K 0.46810 0.78230 0.79755 1.00000
  K5 K 0.87056 0.12944 0.12944 1.00000
  K6 K 0.12056 0.37944 0.37944 1.00000
  Ni1 Ni 0.34578 0.62710 0.16361 1.00000
  Ni2 Ni 0.86351 0.16361 0.62710 1.00000
  Ni3 Ni 0.62290 0.90422 0.38649 1.00000
  Ni4 Ni 0.08639 0.38649 0.90422 1.00000
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