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ZnP2H2F14

Alexandria ALEX

Alex-ID: agm006400985 · Space group: P-1 (#2)

Basic Information

Formula
ZnP2H2F14
Alex-ID
agm006400985
Elements
4
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
245.32
ų
Cell a
4.7696
Å
Cell b
6.6782
Å
Cell c
7.9410
Å
α angle
89.66
°
β angle
84.67
°
γ angle
76.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnP2H2F14
Zn
1.00 · 5.3%
P
2.00 · 10.5%
H
2.00 · 10.5%
F
14.00 · 73.7%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-2.6379
eV/atom
Corrected total energy
-88.5852
eV
Raw total energy
-88.5852
eV

Electronic Structure

Indirect band gap
5.7394
eV
Direct band gap
5.8223
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1170
μB

Additional Information

Prototype ID

AB2C2D14_28_spg2

Decomposition

ZnH6F8 ZnF2 PF5

Computed at

2024-02-27 00:25:37

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: agm006400985).

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 agm006400985
data_agm006400985
_cell_length_a     4.76957
_cell_length_b     6.67824
_cell_length_c     7.94105
_cell_angle_alpha  89.65552
_cell_angle_beta   84.67268
_cell_angle_gamma  76.95612
_cell_volume       245.32053
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  P1 P 0.61607 0.72633 0.73888 1.00000
  P2 P 0.38393 0.27367 0.26112 1.00000
  H1 H 0.97695 0.35926 0.84246 1.00000
  H2 H 0.02305 0.64074 0.15754 1.00000
  F1 F 0.49564 0.53320 0.68982 1.00000
  F2 F 0.50436 0.46680 0.31018 1.00000
  F3 F 0.40222 0.88488 0.63483 1.00000
  F4 F 0.59778 0.11512 0.36517 1.00000
  F5 F 0.87365 0.68867 0.59364 1.00000
  F6 F 0.12635 0.31133 0.40636 1.00000
  F7 F 0.36045 0.77230 0.91188 1.00000
  F8 F 0.63955 0.22770 0.08812 1.00000
  F9 F 0.73857 0.92395 0.81873 1.00000
  F10 F 0.26143 0.07605 0.18127 1.00000
  F11 F 0.82925 0.57612 0.87126 1.00000
  F12 F 0.17075 0.42388 0.12874 1.00000
  F13 F 0.08325 0.21384 0.83117 1.00000
  F14 F 0.91675 0.78616 0.16883 1.00000
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