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Y2MgN6

Alexandria ALEX

Alex-ID: agm097769856 · Space group: P1 (#1)

Basic Information

Formula
Y2MgN6
Alex-ID
agm097769856
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.46
ų
Cell a
4.0952
Å
Cell b
4.0440
Å
Cell c
7.7844
Å
α angle
94.77
°
β angle
90.64
°
γ angle
90.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2MgN6
Y
2.00 · 22.2%
Mg
1.00 · 11.1%
N
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2387
eV/atom
Formation energy
-0.7747
eV/atom
Corrected total energy
-69.2082
eV
Raw total energy
-69.2082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
3.1920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4429_spg2

Decomposition

YN6 Mg3N2 YN

Computed at

2025-04-07 03:26:23

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: agm097769856).

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 agm097769856
data_agm097769856
_cell_length_a     4.09519
_cell_length_b     4.04398
_cell_length_c     7.78437
_cell_angle_alpha  94.77269
_cell_angle_beta   90.63594
_cell_angle_gamma  90.31289
_cell_volume       128.45834
_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 0.00461 0.04457 0.93837 1.00000
  Y2 Y 0.97073 0.00569 0.54034 1.00000
  Mg1 Mg 0.49330 0.52695 0.74537 1.00000
  N1 N 0.86799 0.56948 0.12220 1.00000
  N2 N 0.49712 0.08167 0.36916 1.00000
  N3 N 0.49831 0.03902 0.81292 1.00000
  N4 N 0.29260 0.08695 0.26201 1.00000
  N5 N 0.99376 0.52782 0.68708 1.00000
  N6 N 0.88158 0.61786 0.27254 1.00000
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