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YNiF6

Alexandria ALEX

Alex-ID: agm084050892 · Space group: Pn-3 (#201)

Alexandria Database API

Basic Information

Formula
YNiF6
Alex-ID
agm084050892
Elements
3
Sites
32
Space group
Pn-3 (#201)
Crystal system
cubic
Volume
519.31
ų
Cell a
8.0379
Å
Cell b
8.0379
Å
Cell c
8.0379
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YNiF6
Y
4.00 · 12.5%
Ni
4.00 · 12.5%
F
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-3.0925
eV/atom
Corrected total energy
-182.0411
eV
Raw total energy
-173.3851
eV

Electronic Structure

Indirect band gap
2.1481
eV
Direct band gap
2.1481
eV
DOS at Fermi level
0.0000
Total magnetisation
12.5259
μB

Additional Information

Prototype ID

ABC6_165_spg201

Decomposition

YNiF6

Computed at

2025-03-01 02:47:31

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: agm084050892).

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 agm084050892
data_agm084050892
_cell_length_a     8.03791
_cell_length_b     8.03791
_cell_length_c     8.03791
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       519.31407
_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
  Y1 Y 0.25000 0.25000 0.25000 1.00000
  Y2 Y 0.75000 0.75000 0.25000 1.00000
  Y3 Y 0.75000 0.25000 0.75000 1.00000
  Y4 Y 0.25000 0.75000 0.75000 1.00000
  Ni1 Ni 0.75000 0.75000 0.75000 1.00000
  Ni2 Ni 0.25000 0.25000 0.75000 1.00000
  Ni3 Ni 0.25000 0.75000 0.25000 1.00000
  Ni4 Ni 0.75000 0.25000 0.25000 1.00000
  F1 F 0.71671 0.78840 0.98197 1.00000
  F2 F 0.28329 0.21160 0.98197 1.00000
  F3 F 0.28329 0.78840 0.01803 1.00000
  F4 F 0.71671 0.21160 0.01803 1.00000
  F5 F 0.98197 0.71671 0.78840 1.00000
  F6 F 0.98197 0.28329 0.21160 1.00000
  F7 F 0.01803 0.28329 0.78840 1.00000
  F8 F 0.01803 0.71671 0.21160 1.00000
  F9 F 0.78840 0.98197 0.71671 1.00000
  F10 F 0.21160 0.98197 0.28329 1.00000
  F11 F 0.78840 0.01803 0.28329 1.00000
  F12 F 0.21160 0.01803 0.71671 1.00000
  F13 F 0.78329 0.71160 0.51803 1.00000
  F14 F 0.21671 0.28840 0.51803 1.00000
  F15 F 0.21671 0.71160 0.48197 1.00000
  F16 F 0.78329 0.28840 0.48197 1.00000
  F17 F 0.51803 0.78329 0.71160 1.00000
  F18 F 0.51803 0.21671 0.28840 1.00000
  F19 F 0.48197 0.21671 0.71160 1.00000
  F20 F 0.48197 0.78329 0.28840 1.00000
  F21 F 0.71160 0.51803 0.78329 1.00000
  F22 F 0.28840 0.51803 0.21671 1.00000
  F23 F 0.71160 0.48197 0.21671 1.00000
  F24 F 0.28840 0.48197 0.78329 1.00000
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