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Ho3HN2

Alexandria ALEX

Alex-ID: agm005803860 · Space group: Cmcm (#63)

Basic Information

Formula
Ho3HN2
Alex-ID
agm005803860
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
212.08
ų
Cell a
3.4117
Å
Cell b
6.0821
Å
Cell c
10.6480
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3HN2
Ho
6.00 · 50.0%
H
2.00 · 16.7%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3377
eV/atom
Formation energy
-1.1498
eV/atom
Corrected total energy
-79.5576
eV
Raw total energy
-79.5576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1163
eV
DOS at Fermi level
5.2275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

Ho6N5 HoH2 Ho

Computed at

2023-07-10 03:09:38.187535

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: agm005803860).

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 agm005803860
data_agm005803860
_cell_length_a     3.41171
_cell_length_b     6.08209
_cell_length_c     10.64796
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  106.28835
_cell_volume       212.08007
_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 0.61525 0.23051 0.07872 1.00000
  Ho2 Ho 0.10124 0.20248 0.75000 1.00000
  Ho3 Ho 0.61525 0.23051 0.42128 1.00000
  Ho4 Ho 0.89876 0.79752 0.25000 1.00000
  Ho5 Ho 0.38475 0.76949 0.92128 1.00000
  Ho6 Ho 0.38475 0.76949 0.57872 1.00000
  H1 H 0.23436 0.46872 0.25000 1.00000
  H2 H 0.76564 0.53128 0.75000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
  N3 N 0.51339 0.02678 0.25000 1.00000
  N4 N 0.48661 0.97322 0.75000 1.00000
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