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DyVF6

Alexandria ALEX

Alex-ID: agm080846717 · Space group: Pn-3 (#201)

Alexandria Database API

Basic Information

Formula
DyVF6
Alex-ID
agm080846717
Elements
3
Sites
32
Space group
Pn-3 (#201)
Crystal system
cubic
Volume
573.00
ų
Cell a
8.3058
Å
Cell b
8.3058
Å
Cell c
8.3058
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyVF6
Dy
4.00 · 12.5%
V
4.00 · 12.5%
F
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-3.7822
eV/atom
Corrected total energy
-210.0141
eV
Raw total energy
-203.2861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.7904
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC6_165_spg201

Decomposition

VF3 DyF3

Computed at

2025-03-01 02:47:46

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: agm080846717).

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 agm080846717
data_agm080846717
_cell_length_a     8.30584
_cell_length_b     8.30584
_cell_length_c     8.30584
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       572.99535
_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 0.75000 0.75000 0.75000 1.00000
  Dy2 Dy 0.25000 0.25000 0.75000 1.00000
  Dy3 Dy 0.25000 0.75000 0.25000 1.00000
  Dy4 Dy 0.75000 0.25000 0.25000 1.00000
  V1 V 0.25000 0.25000 0.25000 1.00000
  V2 V 0.75000 0.75000 0.25000 1.00000
  V3 V 0.75000 0.25000 0.75000 1.00000
  V4 V 0.25000 0.75000 0.75000 1.00000
  F1 F 0.98717 0.74017 0.24102 1.00000
  F2 F 0.01283 0.25983 0.24102 1.00000
  F3 F 0.01283 0.74017 0.75898 1.00000
  F4 F 0.98717 0.25983 0.75898 1.00000
  F5 F 0.24102 0.98717 0.74017 1.00000
  F6 F 0.24102 0.01283 0.25983 1.00000
  F7 F 0.75898 0.01283 0.74017 1.00000
  F8 F 0.75898 0.98717 0.25983 1.00000
  F9 F 0.74017 0.24102 0.98717 1.00000
  F10 F 0.25983 0.24102 0.01283 1.00000
  F11 F 0.74017 0.75898 0.01283 1.00000
  F12 F 0.25983 0.75898 0.98717 1.00000
  F13 F 0.51283 0.75983 0.25898 1.00000
  F14 F 0.48717 0.24017 0.25898 1.00000
  F15 F 0.48717 0.75983 0.74102 1.00000
  F16 F 0.51283 0.24017 0.74102 1.00000
  F17 F 0.25898 0.51283 0.75983 1.00000
  F18 F 0.25898 0.48717 0.24017 1.00000
  F19 F 0.74102 0.48717 0.75983 1.00000
  F20 F 0.74102 0.51283 0.24017 1.00000
  F21 F 0.75983 0.25898 0.51283 1.00000
  F22 F 0.24017 0.25898 0.48717 1.00000
  F23 F 0.75983 0.74102 0.48717 1.00000
  F24 F 0.24017 0.74102 0.51283 1.00000
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