Navigation

HEAS Data Platform · Materials Science Database

HoN2O3

Alexandria ALEX

Alex-ID: agm005695448 · Space group: P-1 (#2)

Basic Information

Formula
HoN2O3
Alex-ID
agm005695448
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
170.45
ų
Cell a
4.1872
Å
Cell b
8.4065
Å
Cell c
5.5136
Å
α angle
112.69
°
β angle
99.34
°
γ angle
100.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoN2O3
Ho
2.00 · 16.7%
N
4.00 · 33.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5782
eV/atom
Formation energy
-1.4370
eV/atom
Corrected total energy
-87.9605
eV
Raw total energy
-83.7467
eV

Electronic Structure

Indirect band gap
0.5306
eV
Direct band gap
0.5306
eV
DOS at Fermi level
0.0029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2667_spg2

Decomposition

Ho2O3 Ho(NO3)3 N2

Computed at

2023-08-23 18:29:58.381964

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: agm005695448).

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 agm005695448
data_agm005695448
_cell_length_a     4.18720
_cell_length_b     8.40646
_cell_length_c     5.51362
_cell_angle_alpha  112.69199
_cell_angle_beta   99.33602
_cell_angle_gamma  100.19415
_cell_volume       170.45483
_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
  Ho1 Ho 0.38251 0.19666 0.12703 1.00000
  Ho2 Ho 0.61749 0.80334 0.87297 1.00000
  N1 N 0.57014 0.34974 0.64857 1.00000
  N2 N 0.13748 0.88835 0.79698 1.00000
  N3 N 0.86252 0.11165 0.20302 1.00000
  N4 N 0.42986 0.65026 0.35143 1.00000
  O1 O 0.43546 0.73943 0.21339 1.00000
  O2 O 0.56454 0.26057 0.78661 1.00000
  O3 O 0.95663 0.99561 0.75488 1.00000
  O4 O 0.31007 0.48211 0.21951 1.00000
  O5 O 0.68993 0.51789 0.78049 1.00000
  O6 O 0.04337 0.00439 0.24512 1.00000
Get direct link