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Y4N2O

Alexandria ALEX

Alex-ID: agm005990425 · Space group: C2/m (#12)

Basic Information

Formula
Y4N2O
Alex-ID
agm005990425
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.44
ų
Cell a
3.4418
Å
Cell b
5.9836
Å
Cell c
6.7551
Å
α angle
115.52
°
β angle
104.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4N2O
Y
4.00 · 57.1%
N
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1311
eV/atom
Formation energy
-1.9271
eV/atom
Corrected total energy
-60.2048
eV
Raw total energy
-59.5025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
3.8305
Total magnetisation
0.6829
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Y3N2O Y

Computed at

2023-10-14 03:17:59

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: agm005990425).

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 agm005990425
data_agm005990425
_cell_length_a     3.44180
_cell_length_b     5.98357
_cell_length_c     6.75506
_cell_angle_alpha  115.51933
_cell_angle_beta   104.75918
_cell_angle_gamma  90.00000
_cell_volume       120.43690
_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 0.13374 0.81015 0.26749 1.00000
  Y2 Y 0.86626 0.18985 0.73251 1.00000
  Y3 Y 0.36853 0.70666 0.73706 1.00000
  Y4 Y 0.63147 0.29334 0.26294 1.00000
  N1 N 0.25489 0.25876 0.50978 1.00000
  N2 N 0.74511 0.74124 0.49022 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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