Navigation

HEAS Data Platform · Materials Science Database

KHo(PbI4)2

Alexandria ALEX

Alex-ID: agm019586558 · Space group: P2/m (#10)

Basic Information

Formula
KHo(PbI4)2
Alex-ID
agm019586558
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
588.18
ų
Cell a
8.0134
Å
Cell b
7.8036
Å
Cell c
9.4063
Å
α angle
90.17
°
β angle
89.94
°
γ angle
89.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHo(PbI4)2
K
1.00 · 8.3%
Ho
1.00 · 8.3%
Pb
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-1.0328
eV/atom
Corrected total energy
-37.8917
eV
Raw total energy
-37.8917
eV

Electronic Structure

Indirect band gap
2.8336
eV
Direct band gap
2.9261
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_386_spg2

Decomposition

K2PbI4 HoI3 PbI2

Computed at

2025-02-07 07:45:26

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: agm019586558).

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 agm019586558
data_agm019586558
_cell_length_a     8.01338
_cell_length_b     7.80363
_cell_length_c     9.40628
_cell_angle_alpha  90.16818
_cell_angle_beta   89.93818
_cell_angle_gamma  89.49939
_cell_volume       588.18196
_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 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50050 0.99980 0.74363 1.00000
  Pb2 Pb 0.49950 0.00020 0.25637 1.00000
  I1 I 0.83693 0.22503 0.22489 1.00000
  I2 I 0.30570 0.22955 0.00052 1.00000
  I3 I 0.16060 0.77747 0.22640 1.00000
  I4 I 0.16307 0.77497 0.77511 1.00000
  I5 I 0.69430 0.77045 0.99948 1.00000
  I6 I 0.83940 0.22253 0.77360 1.00000
  I7 I 0.62690 0.75013 0.49904 1.00000
  I8 I 0.37310 0.24987 0.50096 1.00000
Get direct link