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Dy(V3Se4)2

Alexandria ALEX

Alex-ID: agm072239601 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Dy(V3Se4)2
Alex-ID
agm072239601
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
286.12
ų
Cell a
6.5939
Å
Cell b
6.5939
Å
Cell c
6.5939
Å
α angle
87.86
°
β angle
87.86
°
γ angle
87.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(V3Se4)2
Dy
1.00 · 6.7%
V
6.00 · 40.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-0.7994
eV/atom
Corrected total energy
-99.2318
eV
Raw total energy
-99.2318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3864
Total magnetisation
1.8442
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

V9Se8 Dy2Se3 V3Se4

Computed at

2024-10-08 10:46:46.718246

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: agm072239601).

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 agm072239601
data_agm072239601
_cell_length_a     6.59394
_cell_length_b     6.59394
_cell_length_c     6.59394
_cell_angle_alpha  87.85804
_cell_angle_beta   87.85804
_cell_angle_gamma  87.85804
_cell_volume       286.11844
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.58297 0.44810 0.78041 1.00000
  V2 V 0.44810 0.78041 0.58297 1.00000
  V3 V 0.78041 0.58297 0.44810 1.00000
  V4 V 0.41703 0.55190 0.21959 1.00000
  V5 V 0.55190 0.21959 0.41703 1.00000
  V6 V 0.21959 0.41703 0.55190 1.00000
  Se1 Se 0.76304 0.76304 0.76304 1.00000
  Se2 Se 0.23696 0.23696 0.23696 1.00000
  Se3 Se 0.61164 0.87587 0.24403 1.00000
  Se4 Se 0.87587 0.24403 0.61164 1.00000
  Se5 Se 0.24403 0.61164 0.87587 1.00000
  Se6 Se 0.38836 0.12413 0.75597 1.00000
  Se7 Se 0.12413 0.75597 0.38836 1.00000
  Se8 Se 0.75597 0.38836 0.12413 1.00000
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