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KTcNi

Alexandria ALEX

Alex-ID: agm003085779 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
KTcNi
Alex-ID
agm003085779
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
144.48
ų
Cell a
2.9506
Å
Cell b
4.0151
Å
Cell c
12.1963
Å
α angle
90.13
°
β angle
89.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTcNi
Ni
2.00 · 33.3%
K
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5469
eV/atom
Formation energy
0.5033
eV/atom
Corrected total energy
-31.4841
eV
Raw total energy
-31.4841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
7.4251
Total magnetisation
0.5225
μB

Additional Information

Prototype ID

ABC_687_spg6

Decomposition

Tc3Ni K Ni

Computed at

2015-05-09 15:57:04

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: agm003085779).

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 agm003085779
data_agm003085779
_cell_length_a     2.95064
_cell_length_b     4.01514
_cell_length_c     12.19628
_cell_angle_alpha  90.12530
_cell_angle_beta   89.34670
_cell_angle_gamma  89.99795
_cell_volume       144.48214
_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
  Ni1 Ni 0.15179 0.45932 0.95137 1.00000
  Ni2 Ni 0.64807 0.95951 0.98641 1.00000
  K1 K 0.13962 0.95925 0.74379 1.00000
  K2 K 0.60471 0.46287 0.39398 1.00000
  Tc1 Tc 0.13822 0.96109 0.16773 1.00000
  Tc2 Tc 0.64452 0.46061 0.11302 1.00000
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