Navigation

HEAS Data Platform · Materials Science Database

KHo2(PN3)2

Alexandria ALEX

Alex-ID: agm004576459 · Space group: C2/m (#12)

Basic Information

Formula
KHo2(PN3)2
Alex-ID
agm004576459
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.44
ų
Cell a
6.2850
Å
Cell b
6.4302
Å
Cell c
6.3717
Å
α angle
116.79
°
β angle
89.95
°
γ angle
60.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHo2(PN3)2
K
1.00 · 9.1%
Ho
2.00 · 18.2%
P
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2583
eV/atom
Formation energy
-0.9448
eV/atom
Corrected total energy
-79.1867
eV
Raw total energy
-79.1867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1085
eV
DOS at Fermi level
4.9911
Total magnetisation
0.6355
μB

Additional Information

Prototype ID

AB2C2D6_23_spg12

Decomposition

KN6 Ho3PN5 HoN K3P6N11

Computed at

2022-06-24 07:41:48.067930

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: agm004576459).

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 agm004576459
data_agm004576459
_cell_length_a     6.28498
_cell_length_b     6.43021
_cell_length_c     6.37175
_cell_angle_alpha  116.78699
_cell_angle_beta   89.95113
_cell_angle_gamma  60.79784
_cell_volume       192.43777
_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 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.82406 0.35196 0.80438 1.00000
  Ho2 Ho 0.17594 0.64804 0.19562 1.00000
  P1 P 0.15648 0.68791 0.75255 1.00000
  P2 P 0.84352 0.31209 0.24745 1.00000
  N1 N 0.41015 0.59568 0.83113 1.00000
  N2 N 0.00456 0.40533 0.16949 1.00000
  N3 N 0.06603 0.86891 0.63006 1.00000
  N4 N 0.99544 0.59467 0.83051 1.00000
  N5 N 0.93397 0.13109 0.36994 1.00000
  N6 N 0.58985 0.40432 0.16887 1.00000
Get direct link