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Y3InN

Alexandria ALEX

Alex-ID: agm003109490 · Space group: C2/c (#15)

Basic Information

Formula
Y3InN
Alex-ID
agm003109490
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
480.09
ų
Cell a
12.8820
Å
Cell b
8.9210
Å
Cell c
8.9210
Å
α angle
82.90
°
β angle
125.70
°
γ angle
54.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3InN
Y
12.00 · 60.0%
N
4.00 · 20.0%
In
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2332
eV/atom
Formation energy
-0.8533
eV/atom
Corrected total energy
-137.5108
eV
Raw total energy
-137.5108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
21.7688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1153_spg15

Decomposition

Y3InN

Computed at

2016-06-10 16:42:49

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: agm003109490).

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 agm003109490
data_agm003109490
_cell_length_a     12.88203
_cell_length_b     8.92105
_cell_length_c     8.92105
_cell_angle_alpha  82.89525
_cell_angle_beta   125.70386
_cell_angle_gamma  54.29614
_cell_volume       480.08673
_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 0.40425 0.41444 0.44914 1.00000
  Y2 Y 0.09575 0.94914 0.91444 1.00000
  Y3 Y 0.59575 0.58556 0.55086 1.00000
  Y4 Y 0.90425 0.05086 0.08556 1.00000
  Y5 Y 0.09000 0.21978 0.16834 1.00000
  Y6 Y 0.41000 0.66834 0.71978 1.00000
  Y7 Y 0.91000 0.78022 0.83166 1.00000
  Y8 Y 0.59000 0.33166 0.28022 1.00000
  Y9 Y 0.57888 0.86045 0.80952 1.00000
  Y10 Y 0.92112 0.30952 0.36045 1.00000
  Y11 Y 0.42112 0.13955 0.19048 1.00000
  Y12 Y 0.07888 0.69048 0.63955 1.00000
  N1 N 0.75000 0.18678 0.68678 1.00000
  N2 N 0.25000 0.81322 0.31322 1.00000
  N3 N 0.75000 0.45019 0.95019 1.00000
  N4 N 0.25000 0.54981 0.04981 1.00000
  In1 In 0.05940 0.53622 0.32504 1.00000
  In2 In 0.44060 0.82504 0.03622 1.00000
  In3 In 0.94060 0.46378 0.67496 1.00000
  In4 In 0.55940 0.17496 0.96378 1.00000
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