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PrH3F12

Alexandria ALEX

Alex-ID: agm078948286 · Space group: P6_322 (#182)

Alexandria Database API

Basic Information

Formula
PrH3F12
Alex-ID
agm078948286
Elements
3
Sites
32
Space group
P6_322 (#182)
Crystal system
hexagonal
Volume
503.07
ų
Cell a
10.0583
Å
Cell b
10.0583
Å
Cell c
5.7418
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrH3F12
Pr
2.00 · 6.3%
H
6.00 · 18.8%
F
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9595
eV/atom
Corrected total energy
-125.8033
eV
Raw total energy
-125.8033
eV

Electronic Structure

Indirect band gap
2.9552
eV
Direct band gap
2.9552
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2082
μB

Additional Information

Prototype ID

AB3C12_442_spg182

Decomposition

PrH3F12

Computed at

2025-01-09 15:48:27

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: agm078948286).

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 agm078948286
data_agm078948286
_cell_length_a     10.05834
_cell_length_b     10.05834
_cell_length_c     5.74178
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       503.07112
_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 0.33333 0.66667 0.25000 1.00000
  Pr2 Pr 0.66667 0.33333 0.75000 1.00000
  H1 H 0.00000 0.56958 0.00000 1.00000
  H2 H 0.43042 0.00000 0.50000 1.00000
  H3 H 0.43042 0.43042 0.00000 1.00000
  H4 H 0.00000 0.43042 0.50000 1.00000
  H5 H 0.56958 0.00000 0.00000 1.00000
  H6 H 0.56958 0.56958 0.50000 1.00000
  F1 F 0.08252 0.79744 0.50371 1.00000
  F2 F 0.28508 0.08252 0.00371 1.00000
  F3 F 0.20256 0.28508 0.50371 1.00000
  F4 F 0.91748 0.20256 0.00371 1.00000
  F5 F 0.71492 0.91748 0.50371 1.00000
  F6 F 0.79744 0.71492 0.00371 1.00000
  F7 F 0.08252 0.28508 0.99629 1.00000
  F8 F 0.79744 0.08252 0.49629 1.00000
  F9 F 0.71492 0.79744 0.99629 1.00000
  F10 F 0.91748 0.71492 0.49629 1.00000
  F11 F 0.20256 0.91748 0.99629 1.00000
  F12 F 0.28508 0.20256 0.49629 1.00000
  F13 F 0.13072 0.49591 0.48204 1.00000
  F14 F 0.63481 0.13072 0.98204 1.00000
  F15 F 0.50409 0.63481 0.48204 1.00000
  F16 F 0.86928 0.50409 0.98204 1.00000
  F17 F 0.36519 0.86928 0.48204 1.00000
  F18 F 0.49591 0.36519 0.98204 1.00000
  F19 F 0.13072 0.63481 0.01796 1.00000
  F20 F 0.49591 0.13072 0.51796 1.00000
  F21 F 0.36519 0.49591 0.01796 1.00000
  F22 F 0.86928 0.36519 0.51796 1.00000
  F23 F 0.50409 0.86928 0.01796 1.00000
  F24 F 0.63481 0.50409 0.51796 1.00000
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