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DyCoF6

Alexandria ALEX

Alex-ID: agm071069124 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
DyCoF6
Alex-ID
agm071069124
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
784.20
ų
Cell a
9.2217
Å
Cell b
9.2217
Å
Cell c
9.2217
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCoF6
Dy
4.00 · 12.5%
Co
4.00 · 12.5%
F
24.00 · 75.0%

Energy & Stability

Energy above hull
0.1688
eV/atom
Formation energy
-3.1674
eV/atom
Corrected total energy
-182.3597
eV
Raw total energy
-174.8637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.8326
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

CoF3 DyF3

Computed at

2024-08-06 16:25:12.176838

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: agm071069124).

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 agm071069124
data_agm071069124
_cell_length_a     9.22167
_cell_length_b     9.22167
_cell_length_c     9.22167
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       784.20395
_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 0.12500 0.12500 0.12500 1.00000
  Dy2 Dy 0.37500 0.87500 0.62500 1.00000
  Dy3 Dy 0.87500 0.62500 0.37500 1.00000
  Dy4 Dy 0.62500 0.37500 0.87500 1.00000
  Co1 Co 0.62500 0.62500 0.62500 1.00000
  Co2 Co 0.87500 0.37500 0.12500 1.00000
  Co3 Co 0.37500 0.12500 0.87500 1.00000
  Co4 Co 0.12500 0.87500 0.37500 1.00000
  F1 F 0.62223 0.61103 0.83541 1.00000
  F2 F 0.87777 0.38897 0.33541 1.00000
  F3 F 0.37777 0.11103 0.66459 1.00000
  F4 F 0.12223 0.88897 0.16459 1.00000
  F5 F 0.83541 0.62223 0.61103 1.00000
  F6 F 0.33541 0.87777 0.38897 1.00000
  F7 F 0.66459 0.37777 0.11103 1.00000
  F8 F 0.16459 0.12223 0.88897 1.00000
  F9 F 0.61103 0.83541 0.62223 1.00000
  F10 F 0.38897 0.33541 0.87777 1.00000
  F11 F 0.11103 0.66459 0.37777 1.00000
  F12 F 0.88897 0.16459 0.12223 1.00000
  F13 F 0.86103 0.37223 0.91459 1.00000
  F14 F 0.63897 0.62777 0.41459 1.00000
  F15 F 0.36103 0.12777 0.08541 1.00000
  F16 F 0.13897 0.87223 0.58541 1.00000
  F17 F 0.87223 0.58541 0.13897 1.00000
  F18 F 0.12777 0.08541 0.36103 1.00000
  F19 F 0.62777 0.41459 0.63897 1.00000
  F20 F 0.37223 0.91459 0.86103 1.00000
  F21 F 0.08541 0.36103 0.12777 1.00000
  F22 F 0.58541 0.13897 0.87223 1.00000
  F23 F 0.91459 0.86103 0.37223 1.00000
  F24 F 0.41459 0.63897 0.62777 1.00000
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