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DyV4F12

Alexandria ALEX

Alex-ID: agm099518828 · Space group: P1 (#1)

Basic Information

Formula
DyV4F12
Alex-ID
agm099518828
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
257.10
ų
Cell a
4.1013
Å
Cell b
7.4709
Å
Cell c
8.9020
Å
α angle
105.84
°
β angle
101.50
°
γ angle
87.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyV4F12
Dy
1.00 · 5.9%
V
4.00 · 23.5%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1414
eV/atom
Formation energy
-3.2493
eV/atom
Corrected total energy
-113.3629
eV
Raw total energy
-106.6349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0817
eV
DOS at Fermi level
3.5459
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

AB4C12_1038_spg1

Decomposition

VF2 VF3 DyF3

Computed at

2025-04-22 05:26:46

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: agm099518828).

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 agm099518828
data_agm099518828
_cell_length_a     4.10135
_cell_length_b     7.47088
_cell_length_c     8.90205
_cell_angle_alpha  105.84345
_cell_angle_beta   101.49952
_cell_angle_gamma  87.78913
_cell_volume       257.09932
_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 0.71466 0.32705 0.32224 1.00000
  V1 V 0.72115 0.04802 0.94557 1.00000
  V2 V 0.62137 0.57385 0.01056 1.00000
  V3 V 0.72837 0.86351 0.49149 1.00000
  V4 V 0.34912 0.60642 0.64664 1.00000
  F1 F 0.72736 0.32829 0.07260 1.00000
  F2 F 0.57784 0.77334 0.87630 1.00000
  F3 F 0.68538 0.12861 0.45121 1.00000
  F4 F 0.24076 0.80863 0.51142 1.00000
  F5 F 0.83577 0.05282 0.17741 1.00000
  F6 F 0.67992 0.63656 0.27437 1.00000
  F7 F 0.72724 0.01893 0.72167 1.00000
  F8 F 0.48369 0.42462 0.78021 1.00000
  F9 F 0.23893 0.40605 0.40482 1.00000
  F10 F 0.12285 0.58997 0.01911 1.00000
  F11 F 0.23262 0.07427 0.96886 1.00000
  F12 F 0.81297 0.58905 0.57553 1.00000
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