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K4HoCl8

Alexandria ALEX

Alex-ID: agm097651374 · Space group: Pm (#6)

Basic Information

Formula
K4HoCl8
Alex-ID
agm097651374
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
461.06
ų
Cell a
5.3243
Å
Cell b
11.0653
Å
Cell c
9.5706
Å
α angle
125.14
°
β angle
89.90
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4HoCl8
K
4.00 · 30.8%
Ho
1.00 · 7.7%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
-2.2485
eV/atom
Corrected total energy
-48.2486
eV
Raw total energy
-48.2486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1151_spg6

Decomposition

KCl3 K3HoCl6 KCl

Computed at

2025-06-12 21:55:37

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: agm097651374).

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 agm097651374
data_agm097651374
_cell_length_a     5.32433
_cell_length_b     11.06529
_cell_length_c     9.57063
_cell_angle_alpha  125.14469
_cell_angle_beta   89.89687
_cell_angle_gamma  89.92487
_cell_volume       461.06274
_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 0.11562 0.18996 0.94705 1.00000
  K2 K 0.11635 0.61003 0.03268 1.00000
  K3 K 0.11740 0.44596 0.49225 1.00000
  K4 K 0.61635 0.11844 0.53611 1.00000
  Ho1 Ho 0.61456 0.89411 0.96924 1.00000
  Cl1 Cl 0.61620 0.99511 0.77811 1.00000
  Cl2 Cl 0.61532 0.61146 0.72548 1.00000
  Cl3 Cl 0.86292 0.48969 0.22439 1.00000
  Cl4 Cl 0.61066 0.16734 0.24030 1.00000
  Cl5 Cl 0.11457 0.88879 0.95956 1.00000
  Cl6 Cl 0.11548 0.28485 0.69098 1.00000
  Cl7 Cl 0.36918 0.48959 0.22395 1.00000
  Cl8 Cl 0.61540 0.81467 0.17990 1.00000
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