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Ho2H5N2

Alexandria ALEX

Alex-ID: agm007346844 · Space group: Pm (#6)

Basic Information

Formula
Ho2H5N2
Alex-ID
agm007346844
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
87.80
ų
Cell a
3.5227
Å
Cell b
4.1232
Å
Cell c
6.0589
Å
α angle
86.09
°
β angle
89.99
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2H5N2
Ho
2.00 · 22.2%
H
5.00 · 55.6%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2772
eV/atom
Formation energy
-0.6886
eV/atom
Corrected total energy
-47.4583
eV
Raw total energy
-47.4583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2768
eV
DOS at Fermi level
2.1068
Total magnetisation
0.6692
μB

Additional Information

Prototype ID

A2B2C5_1564_spg6

Decomposition

HoH3 H3N HoN

Computed at

2024-02-10 14:46:50

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: agm007346844).

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 agm007346844
data_agm007346844
_cell_length_a     3.52267
_cell_length_b     4.12322
_cell_length_c     6.05891
_cell_angle_alpha  86.09469
_cell_angle_beta   89.99352
_cell_angle_gamma  89.98159
_cell_volume       87.79970
_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 0.00016 0.09577 0.99430 1.00000
  Ho2 Ho 0.00002 0.80019 0.48622 1.00000
  H1 H 0.49999 0.33589 0.76650 1.00000
  H2 H 0.50046 0.62586 0.16211 1.00000
  H3 H 0.49968 0.23956 0.51458 1.00000
  H4 H 0.99972 0.60903 0.84762 1.00000
  H5 H 1.00000 0.31106 0.32967 1.00000
  N1 N 0.49987 0.12635 0.67380 1.00000
  N2 N 0.50011 0.85629 0.22521 1.00000
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