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Y2InN3

Alexandria ALEX

Alex-ID: agm005285040 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Y2InN3
Alex-ID
agm005285040
Elements
3
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
387.89
ų
Cell a
6.1283
Å
Cell b
6.1283
Å
Cell c
12.2754
Å
α angle
86.28
°
β angle
86.28
°
γ angle
121.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2InN3
Y
8.00 · 33.3%
In
4.00 · 16.7%
N
12.00 · 50.0%

Energy & Stability

Energy above hull
0.2850
eV/atom
Formation energy
-0.9950
eV/atom
Corrected total energy
-182.0934
eV
Raw total energy
-182.0934
eV

Electronic Structure

Indirect band gap
1.2537
eV
Direct band gap
1.2537
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2756_spg15

Decomposition

InN YN

Computed at

2023-05-09 20:27:17.059880

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: agm005285040).

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 agm005285040
data_agm005285040
_cell_length_a     6.12828
_cell_length_b     6.12828
_cell_length_c     12.27537
_cell_angle_alpha  86.27812
_cell_angle_beta   86.27812
_cell_angle_gamma  121.89473
_cell_volume       387.89494
_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 0.98502 0.56880 0.86592 1.00000
  Y2 Y 0.43120 0.01498 0.63408 1.00000
  Y3 Y 0.01498 0.43120 0.13408 1.00000
  Y4 Y 0.56880 0.98502 0.36592 1.00000
  Y5 Y 0.08455 0.31090 0.56657 1.00000
  Y6 Y 0.68910 0.91545 0.93343 1.00000
  Y7 Y 0.91545 0.68910 0.43343 1.00000
  Y8 Y 0.31090 0.08455 0.06657 1.00000
  In1 In 0.72167 0.71138 0.66539 1.00000
  In2 In 0.28862 0.27833 0.83461 1.00000
  In3 In 0.27833 0.28862 0.33461 1.00000
  In4 In 0.71138 0.72167 0.16539 1.00000
  N1 N 0.36138 0.63862 0.75000 1.00000
  N2 N 0.63862 0.36138 0.25000 1.00000
  N3 N 0.79813 0.43515 0.60336 1.00000
  N4 N 0.56485 0.20187 0.89664 1.00000
  N5 N 0.20187 0.56485 0.39664 1.00000
  N6 N 0.43515 0.79813 0.10336 1.00000
  N7 N 0.93887 0.72351 0.02142 1.00000
  N8 N 0.27649 0.06113 0.47858 1.00000
  N9 N 0.06113 0.27649 0.97858 1.00000
  N10 N 0.72351 0.93887 0.52142 1.00000
  N11 N 0.04940 0.95060 0.75000 1.00000
  N12 N 0.95060 0.04940 0.25000 1.00000
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