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KHoNiCl6

Alexandria ALEX

Alex-ID: agm005089809 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
KHoNiCl6
Alex-ID
agm005089809
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
263.40
ų
Cell a
6.5880
Å
Cell b
6.5881
Å
Cell c
7.0080
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHoNiCl6
K
1.00 · 11.1%
Ho
1.00 · 11.1%
Ni
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-2.0420
eV/atom
Corrected total energy
-37.3655
eV
Raw total energy
-37.3655
eV

Electronic Structure

Indirect band gap
1.3289
eV
Direct band gap
1.3443
eV
DOS at Fermi level
-0.0042
Total magnetisation
2.0828
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

KHo2Cl7 K3HoCl6 NiCl2

Computed at

2022-08-13 19:08:04.441625

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: agm005089809).

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 agm005089809
data_agm005089809
_cell_length_a     6.58799
_cell_length_b     6.58808
_cell_length_c     7.00798
_cell_angle_alpha  90.00344
_cell_angle_beta   89.99837
_cell_angle_gamma  59.99523
_cell_volume       263.39931
_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 0.99998 0.00001 0.99999 1.00000
  Ho1 Ho 0.66665 0.66667 0.49999 1.00000
  Ni1 Ni 0.33324 0.33332 0.49998 1.00000
  Cl1 Cl 0.02341 0.35714 0.29501 1.00000
  Cl2 Cl 0.35712 0.02343 0.70497 1.00000
  Cl3 Cl 0.61942 0.35713 0.70497 1.00000
  Cl4 Cl 0.02341 0.61946 0.70497 1.00000
  Cl5 Cl 0.35711 0.61945 0.29501 1.00000
  Cl6 Cl 0.61944 0.02344 0.29502 1.00000
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