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PrNiF6

Alexandria ALEX

Alex-ID: agm070903547 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
PrNiF6
Alex-ID
agm070903547
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
855.95
ų
Cell a
9.4947
Å
Cell b
9.4947
Å
Cell c
9.4947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNiF6
Pr
4.00 · 12.5%
Ni
4.00 · 12.5%
F
24.00 · 75.0%

Energy & Stability

Energy above hull
0.1221
eV/atom
Formation energy
-2.9559
eV/atom
Corrected total energy
-170.9540
eV
Raw total energy
-162.2980
eV

Electronic Structure

Indirect band gap
2.4299
eV
Direct band gap
2.4299
eV
DOS at Fermi level
0.0000
Total magnetisation
11.3400
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

NiF3 PrF3

Computed at

2024-08-06 18:25:51.526910

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: agm070903547).

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 agm070903547
data_agm070903547
_cell_length_a     9.49474
_cell_length_b     9.49474
_cell_length_c     9.49474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       855.95085
_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
  Pr1 Pr 0.62500 0.62500 0.62500 1.00000
  Pr2 Pr 0.87500 0.37500 0.12500 1.00000
  Pr3 Pr 0.37500 0.12500 0.87500 1.00000
  Pr4 Pr 0.12500 0.87500 0.37500 1.00000
  Ni1 Ni 0.12500 0.12500 0.12500 1.00000
  Ni2 Ni 0.37500 0.87500 0.62500 1.00000
  Ni3 Ni 0.87500 0.62500 0.37500 1.00000
  Ni4 Ni 0.62500 0.37500 0.87500 1.00000
  F1 F 0.11575 0.32684 0.11987 1.00000
  F2 F 0.38425 0.67316 0.61987 1.00000
  F3 F 0.88425 0.82684 0.38013 1.00000
  F4 F 0.61575 0.17316 0.88013 1.00000
  F5 F 0.11987 0.11575 0.32684 1.00000
  F6 F 0.61987 0.38425 0.67316 1.00000
  F7 F 0.38013 0.88425 0.82684 1.00000
  F8 F 0.88013 0.61575 0.17316 1.00000
  F9 F 0.32684 0.11987 0.11575 1.00000
  F10 F 0.67316 0.61987 0.38425 1.00000
  F11 F 0.82684 0.38013 0.88425 1.00000
  F12 F 0.17316 0.88013 0.61575 1.00000
  F13 F 0.57684 0.86575 0.63013 1.00000
  F14 F 0.92316 0.13425 0.13013 1.00000
  F15 F 0.07684 0.63425 0.36987 1.00000
  F16 F 0.42316 0.36575 0.86987 1.00000
  F17 F 0.36575 0.86987 0.42316 1.00000
  F18 F 0.63425 0.36987 0.07684 1.00000
  F19 F 0.13425 0.13013 0.92316 1.00000
  F20 F 0.86575 0.63013 0.57684 1.00000
  F21 F 0.36987 0.07684 0.63425 1.00000
  F22 F 0.86987 0.42316 0.36575 1.00000
  F23 F 0.63013 0.57684 0.86575 1.00000
  F24 F 0.13013 0.92316 0.13425 1.00000
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