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Y3ZnN

Alexandria ALEX

Alex-ID: agm005770188 · Space group: Pnma (#62)

Basic Information

Formula
Y3ZnN
Alex-ID
agm005770188
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
431.26
ų
Cell a
6.7944
Å
Cell b
6.6676
Å
Cell c
9.5196
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ZnN
Y
12.00 · 60.0%
Zn
4.00 · 20.0%
N
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9252
eV/atom
Corrected total energy
-132.9841
eV
Raw total energy
-132.9841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1244
eV
DOS at Fermi level
3.9543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6984_spg63

Decomposition

Y3ZnN

Computed at

2023-07-05 04:09:32.370869

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: agm005770188).

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 agm005770188
data_agm005770188
_cell_length_a     6.79439
_cell_length_b     6.66757
_cell_length_c     9.51961
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       431.25735
_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 0.76986 0.22903 0.04064 1.00000
  Y2 Y 0.73014 0.72903 0.54064 1.00000
  Y3 Y 0.73014 0.72903 0.95936 1.00000
  Y4 Y 0.23014 0.77097 0.54064 1.00000
  Y5 Y 0.23014 0.77097 0.95936 1.00000
  Y6 Y 0.26986 0.27097 0.45936 1.00000
  Y7 Y 0.26986 0.27097 0.04064 1.00000
  Y8 Y 0.76986 0.22903 0.45936 1.00000
  Y9 Y 0.51035 0.08157 0.75000 1.00000
  Y10 Y 0.98965 0.58157 0.25000 1.00000
  Y11 Y 0.48965 0.91843 0.25000 1.00000
  Y12 Y 0.01035 0.41843 0.75000 1.00000
  Zn1 Zn 0.47720 0.51346 0.75000 1.00000
  Zn2 Zn 0.02280 0.01346 0.25000 1.00000
  Zn3 Zn 0.52280 0.48654 0.25000 1.00000
  Zn4 Zn 0.97720 0.98654 0.75000 1.00000
  N1 N 0.00000 0.50000 0.00000 1.00000
  N2 N 0.50000 0.00000 0.50000 1.00000
  N3 N 0.50000 0.00000 0.00000 1.00000
  N4 N 0.00000 0.50000 0.50000 1.00000
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