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PrHfF7

Alexandria ALEX

Alex-ID: agm005288385 · Space group: P2_1 (#4)

Basic Information

Formula
PrHfF7
Alex-ID
agm005288385
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
309.36
ų
Cell a
5.9230
Å
Cell b
6.2887
Å
Cell c
8.5086
Å
α angle
77.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHfF7
Pr
2.00 · 11.1%
Hf
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-4.3249
eV/atom
Corrected total energy
-127.2112
eV
Raw total energy
-127.2112
eV

Electronic Structure

Indirect band gap
6.7599
eV
Direct band gap
6.7646
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1376
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

PrHfF7

Computed at

2023-05-07 14:02:58.233143

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: agm005288385).

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 agm005288385
data_agm005288385
_cell_length_a     5.92301
_cell_length_b     6.28870
_cell_length_c     8.50863
_cell_angle_alpha  77.45432
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.36239
_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 0.69940 0.34189 0.68947 1.00000
  Pr2 Pr 0.19940 0.65811 0.31053 1.00000
  Hf1 Hf 0.70812 0.18842 0.22428 1.00000
  Hf2 Hf 0.20812 0.81158 0.77572 1.00000
  F1 F 0.89113 0.55445 0.47769 1.00000
  F2 F 0.39113 0.44555 0.52231 1.00000
  F3 F 0.44412 0.04341 0.76797 1.00000
  F4 F 0.94412 0.95659 0.23203 1.00000
  F5 F 0.97477 0.05015 0.75542 1.00000
  F6 F 0.47477 0.94985 0.24458 1.00000
  F7 F 0.97612 0.57494 0.78990 1.00000
  F8 F 0.47612 0.42506 0.21010 1.00000
  F9 F 0.70097 0.23315 0.98363 1.00000
  F10 F 0.20097 0.76685 0.01637 1.00000
  F11 F 0.71685 0.14476 0.46470 1.00000
  F12 F 0.21685 0.85524 0.53530 1.00000
  F13 F 0.46487 0.59762 0.79306 1.00000
  F14 F 0.96487 0.40238 0.20694 1.00000
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