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KHo(NO3)2

Alexandria ALEX

Alex-ID: agm004945686 · Space group: C2/c (#15)

Basic Information

Formula
KHo(NO3)2
Alex-ID
agm004945686
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
270.72
ų
Cell a
6.3566
Å
Cell b
6.3566
Å
Cell c
7.2175
Å
α angle
102.81
°
β angle
102.81
°
γ angle
99.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHo(NO3)2
K
2.00 · 10.0%
Ho
2.00 · 10.0%
N
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2891
eV/atom
Formation energy
-1.6794
eV/atom
Corrected total energy
-136.2571
eV
Raw total energy
-127.8296
eV

Electronic Structure

Indirect band gap
0.0454
eV
Direct band gap
0.0454
eV
DOS at Fermi level
3.0143
Total magnetisation
4.0065
μB

Additional Information

Prototype ID

ABC2D6_503_spg15

Decomposition

K2Ho(NO3)5 KNO3 Ho2O3 N2

Computed at

2022-07-27 20:56:20.118395

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: agm004945686).

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 agm004945686
data_agm004945686
_cell_length_a     6.35657
_cell_length_b     6.35657
_cell_length_c     7.21747
_cell_angle_alpha  102.81187
_cell_angle_beta   102.81187
_cell_angle_gamma  99.00924
_cell_volume       270.71715
_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 0.13150 0.86850 0.25000 1.00000
  K2 K 0.86850 0.13150 0.75000 1.00000
  Ho1 Ho 0.57857 0.42143 0.25000 1.00000
  Ho2 Ho 0.42143 0.57857 0.75000 1.00000
  N1 N 0.36876 0.12331 0.77347 1.00000
  N2 N 0.87669 0.63124 0.72653 1.00000
  N3 N 0.63124 0.87669 0.22653 1.00000
  N4 N 0.12331 0.36876 0.27347 1.00000
  O1 O 0.93594 0.43110 0.23015 1.00000
  O2 O 0.56890 0.06406 0.26985 1.00000
  O3 O 0.06406 0.56890 0.76985 1.00000
  O4 O 0.43110 0.93594 0.73015 1.00000
  O5 O 0.19144 0.25897 0.12551 1.00000
  O6 O 0.74103 0.80856 0.37449 1.00000
  O7 O 0.80856 0.74103 0.87449 1.00000
  O8 O 0.25897 0.19144 0.62551 1.00000
  O9 O 0.29844 0.52681 0.40719 1.00000
  O10 O 0.47319 0.70156 0.09281 1.00000
  O11 O 0.70156 0.47319 0.59281 1.00000
  O12 O 0.52681 0.29844 0.90719 1.00000
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