Navigation

HEAS Data Platform · Materials Science Database

Y3AuN

Alexandria ALEX

Alex-ID: agm002347232 · Space group: Cmcm (#63)

Basic Information

Formula
Y3AuN
Alex-ID
agm002347232
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
217.70
ų
Cell a
3.6431
Å
Cell b
6.6341
Å
Cell c
9.3688
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3AuN
Y
6.00 · 60.0%
Au
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-1.0973
eV/atom
Corrected total energy
-72.2106
eV
Raw total energy
-72.2105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
7.9506
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

Y2Au YN

Computed at

2019-02-15 07:01:50

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: agm002347232).

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 agm002347232
data_agm002347232
_cell_length_a     3.64306
_cell_length_b     6.63406
_cell_length_c     9.36878
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.95567
_cell_volume       217.70398
_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 0.37537 0.75104 0.94481 1.00000
  Y2 Y 0.62462 0.24896 0.44482 1.00000
  Y3 Y 0.62462 0.24896 0.05518 1.00000
  Y4 Y 0.37537 0.75104 0.55519 1.00000
  Y5 Y 0.05320 0.10625 0.75000 1.00000
  Y6 Y 0.94679 0.89375 0.25000 1.00000
  Au1 Au 0.74913 0.49867 0.75000 1.00000
  Au2 Au 0.25086 0.50133 0.25000 1.00000
  N1 N 0.99999 0.00000 1.00000 1.00000
  N2 N 0.99999 0.00000 0.50000 1.00000
Get direct link