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PrCoF6

Alexandria ALEX

Alex-ID: agm002269578 · Space group: R-3 (#148)

Basic Information

Formula
PrCoF6
Alex-ID
agm002269578
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
119.64
ų
Cell a
5.3446
Å
Cell b
5.3461
Å
Cell c
5.7388
Å
α angle
62.23
°
β angle
62.21
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCoF6
Pr
1.00 · 12.5%
Co
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
-3.2126
eV/atom
Corrected total energy
-46.1316
eV
Raw total energy
-44.2576
eV

Electronic Structure

Indirect band gap
2.7138
eV
Direct band gap
2.7299
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_8_spg148

Decomposition

CoF3 PrF3

Computed at

2018-09-23 01:25:00

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: agm002269578).

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 agm002269578
data_agm002269578
_cell_length_a     5.34464
_cell_length_b     5.34615
_cell_length_c     5.73880
_cell_angle_alpha  62.23034
_cell_angle_beta   62.20935
_cell_angle_gamma  59.95557
_cell_volume       119.64495
_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 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  F1 F 0.78872 0.08048 0.77562 1.00000
  F2 F 0.35548 0.78842 0.77563 1.00000
  F3 F 0.91946 0.64485 0.22452 1.00000
  F4 F 0.64452 0.21158 0.22437 1.00000
  F5 F 0.21128 0.91952 0.22438 1.00000
  F6 F 0.08054 0.35515 0.77548 1.00000
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