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Y2H2N3

Alexandria ALEX

Alex-ID: agm006264702 · Space group: C2/m (#12)

Basic Information

Formula
Y2H2N3
Alex-ID
agm006264702
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
90.51
ų
Cell a
6.0501
Å
Cell b
6.0501
Å
Cell c
3.5023
Å
α angle
74.80
°
β angle
74.80
°
γ angle
47.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2H2N3
Y
2.00 · 28.6%
H
2.00 · 28.6%
N
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2765
eV/atom
Formation energy
-1.0053
eV/atom
Corrected total energy
-50.3004
eV
Raw total energy
-50.3004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
1.2223
Total magnetisation
0.9975
μB

Additional Information

Prototype ID

A2B2C3_279_spg12

Decomposition

YN6 H3N YN

Computed at

2024-06-24 12:10:11.218328

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: agm006264702).

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 agm006264702
data_agm006264702
_cell_length_a     6.05006
_cell_length_b     6.05006
_cell_length_c     3.50225
_cell_angle_alpha  74.79585
_cell_angle_beta   74.79585
_cell_angle_gamma  47.46968
_cell_volume       90.50878
_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
  Y1 Y 0.83946 0.83946 0.64228 1.00000
  Y2 Y 0.16054 0.16054 0.35772 1.00000
  H1 H 0.60356 0.60356 0.23743 1.00000
  H2 H 0.39644 0.39644 0.76257 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.31240 0.31240 0.68721 1.00000
  N3 N 0.68760 0.68760 0.31279 1.00000
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