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Y2Nb2N3

Alexandria ALEX

Alex-ID: agm005554635 · Space group: C2/m (#12)

Basic Information

Formula
Y2Nb2N3
Alex-ID
agm005554635
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.73
ų
Cell a
3.3562
Å
Cell b
5.6700
Å
Cell c
5.9317
Å
α angle
107.62
°
β angle
106.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Nb2N3
Y
2.00 · 28.6%
Nb
2.00 · 28.6%
N
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1127
eV/atom
Formation energy
-1.4009
eV/atom
Corrected total energy
-66.7292
eV
Raw total energy
-66.7292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_29_spg12

Decomposition

Nb2N YN

Computed at

2023-06-09 12:58:53.752779

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: agm005554635).

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 agm005554635
data_agm005554635
_cell_length_a     3.35624
_cell_length_b     5.66998
_cell_length_c     5.93166
_cell_angle_alpha  107.62307
_cell_angle_beta   106.43390
_cell_angle_gamma  90.00000
_cell_volume       102.73186
_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 0.61425 0.84160 0.22850 1.00000
  Y2 Y 0.38575 0.15840 0.77150 1.00000
  Nb1 Nb 0.84982 0.65302 0.69964 1.00000
  Nb2 Nb 0.15018 0.34698 0.30036 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.75032 0.25272 0.50064 1.00000
  N3 N 0.24968 0.74728 0.49936 1.00000
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