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Y3GaN

Alexandria ALEX

Alex-ID: agm003106325 · Space group: C2/m (#12)

Basic Information

Formula
Y3GaN
Alex-ID
agm003106325
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.81
ų
Cell a
22.6792
Å
Cell b
8.9313
Å
Cell c
8.9313
Å
α angle
148.48
°
β angle
158.83
°
γ angle
21.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3GaN
Y
6.00 · 60.0%
Ga
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2077
eV/atom
Formation energy
-0.8581
eV/atom
Corrected total energy
-69.3233
eV
Raw total energy
-69.3233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
8.9886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2448_spg12

Decomposition

Y3GaN

Computed at

2016-02-11 23:31:29

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: agm003106325).

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 agm003106325
data_agm003106325
_cell_length_a     22.67921
_cell_length_b     8.93132
_cell_length_c     8.93132
_cell_angle_alpha  148.48251
_cell_angle_beta   158.83394
_cell_angle_gamma  21.16606
_cell_volume       233.80756
_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 0.05047 0.02790 0.97210 1.00000
  Y2 Y 0.94953 0.97210 0.02790 1.00000
  Y3 Y 0.80590 0.53068 0.46932 1.00000
  Y4 Y 0.19410 0.46932 0.53068 1.00000
  Y5 Y 0.44273 0.75361 0.24639 1.00000
  Y6 Y 0.55727 0.24639 0.75361 1.00000
  Ga1 Ga 0.75780 0.81866 0.18134 1.00000
  Ga2 Ga 0.24220 0.18134 0.81866 1.00000
  N1 N 0.82703 0.00263 0.99737 1.00000
  N2 N 0.17297 0.99737 0.00263 1.00000
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