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DyV3N4

Alexandria ALEX

Alex-ID: agm017760652 · Space group: Pmmn (#59)

Basic Information

Formula
DyV3N4
Alex-ID
agm017760652
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
191.89
ų
Cell a
3.9700
Å
Cell b
6.0589
Å
Cell c
7.9773
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyV3N4
Dy
2.00 · 12.5%
V
6.00 · 37.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1779
eV/atom
Formation energy
-1.3105
eV/atom
Corrected total energy
-148.5075
eV
Raw total energy
-148.5075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
7.4625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_395_spg59

Decomposition

VN DyN

Computed at

2024-10-15 12:19:15.779009

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: agm017760652).

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 agm017760652
data_agm017760652
_cell_length_a     3.97004
_cell_length_b     6.05889
_cell_length_c     7.97730
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.88648
_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
  Dy1 Dy 0.06441 0.37378 0.50000 1.00000
  Dy2 Dy 0.56441 0.62622 0.00000 1.00000
  V1 V 0.56441 0.87278 0.50000 1.00000
  V2 V 0.06440 0.85347 0.74194 1.00000
  V3 V 0.56440 0.14653 0.75806 1.00000
  V4 V 0.06441 0.12722 0.00000 1.00000
  V5 V 0.56440 0.14653 0.24194 1.00000
  V6 V 0.06440 0.85347 0.25806 1.00000
  N1 N 0.06441 0.77067 0.50000 1.00000
  N2 N 0.56441 0.18645 0.50000 1.00000
  N3 N 0.06441 0.18379 0.75154 1.00000
  N4 N 0.56441 0.81621 0.74846 1.00000
  N5 N 0.06441 0.81355 0.00000 1.00000
  N6 N 0.56441 0.22933 0.00000 1.00000
  N7 N 0.56441 0.81621 0.25154 1.00000
  N8 N 0.06441 0.18379 0.24846 1.00000
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