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PrHF4

Alexandria ALEX

Alex-ID: agm007355930 · Space group: P-1 (#2)

Basic Information

Formula
PrHF4
Alex-ID
agm007355930
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
150.77
ų
Cell a
4.2774
Å
Cell b
4.6571
Å
Cell c
7.6254
Å
α angle
84.82
°
β angle
85.99
°
γ angle
87.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHF4
Pr
2.00 · 16.7%
H
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-3.5490
eV/atom
Corrected total energy
-69.9992
eV
Raw total energy
-69.9992
eV

Electronic Structure

Indirect band gap
7.2080
eV
Direct band gap
7.2080
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1421
μB

Additional Information

Prototype ID

ABC4_49_spg63

Decomposition

HF PrF3

Computed at

2024-10-28 12:54:25

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: agm007355930).

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 agm007355930
data_agm007355930
_cell_length_a     4.27744
_cell_length_b     4.65710
_cell_length_c     7.62544
_cell_angle_alpha  84.81676
_cell_angle_beta   85.99165
_cell_angle_gamma  87.19620
_cell_volume       150.77240
_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 0.28005 0.56271 0.26668 1.00000
  Pr2 Pr 0.71995 0.43729 0.73332 1.00000
  H1 H 0.74966 0.06134 0.11043 1.00000
  H2 H 0.25034 0.93866 0.88957 1.00000
  F1 F 0.25426 0.06009 0.30384 1.00000
  F2 F 0.74574 0.93991 0.69616 1.00000
  F3 F 0.78060 0.82752 0.14411 1.00000
  F4 F 0.21940 0.17248 0.85589 1.00000
  F5 F 0.29214 0.68891 0.93579 1.00000
  F6 F 0.76173 0.45723 0.41282 1.00000
  F7 F 0.23827 0.54277 0.58718 1.00000
  F8 F 0.70786 0.31109 0.06421 1.00000
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