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Y2V3MoN6

Alexandria ALEX

Alex-ID: agm030765623 · Space group: C2/m (#12)

Basic Information

Formula
Y2V3MoN6
Alex-ID
agm030765623
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.12
ų
Cell a
7.3291
Å
Cell b
7.3291
Å
Cell c
6.0399
Å
α angle
91.13
°
β angle
91.13
°
γ angle
24.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2V3MoN6
Y
2.00 · 16.7%
V
3.00 · 25.0%
Mo
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1883
eV/atom
Formation energy
-1.2353
eV/atom
Corrected total energy
-113.6515
eV
Raw total energy
-113.6515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
6.3833
Total magnetisation
1.8906
μB

Additional Information

Prototype ID

AB2C3D6_168_spg12

Decomposition

YMoN2 VN YN

Computed at

2024-10-22 17:13:08.444015

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: agm030765623).

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 agm030765623
data_agm030765623
_cell_length_a     7.32905
_cell_length_b     7.32905
_cell_length_c     6.03989
_cell_angle_alpha  91.13299
_cell_angle_beta   91.13299
_cell_angle_gamma  24.03676
_cell_volume       132.12176
_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 0.19074 0.19074 0.74825 1.00000
  Y2 Y 0.80926 0.80926 0.25175 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.11998 0.11998 0.24532 1.00000
  V3 V 0.88002 0.88002 0.75468 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  N1 N 0.65467 0.65467 0.03288 1.00000
  N2 N 0.35090 0.35090 0.53653 1.00000
  N3 N 0.34533 0.34533 0.96712 1.00000
  N4 N 0.98674 0.98674 0.26183 1.00000
  N5 N 0.01326 0.01326 0.73817 1.00000
  N6 N 0.64910 0.64910 0.46347 1.00000
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