NiP2H2F14
Alexandria ALEXAlex-ID: agm006401313 · Space group: Pnma (#62)
Basic Information
Formula
NiP2H2F14
Alex-ID
agm006401313
Elements
4
Sites
76
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
945.34
ų
Cell a
6.3879
Å
Cell b
11.8864
Å
Cell c
12.4503
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NiP2H2F14
Ni
4.00 · 5.3%
P
8.00 · 10.5%
H
8.00 · 10.5%
F
56.00 · 73.7%
Energy & Stability
Energy above hull
0.0318
eV/atom
Formation energy
-2.5567
eV/atom
Corrected total energy
-366.1952
eV
Raw total energy
-357.5392
eV
Electronic Structure
Indirect band gap
4.6794
eV
Direct band gap
4.6794
eV
DOS at Fermi level
0.0000
Total magnetisation
8.5429
μB
Additional Information
Prototype ID
AB2C2D14_34_spg62
Decomposition
NiF2 PF5 HF
Computed at
2025-01-04 00:29:11.820850
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: agm006401313).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006401313
data_agm006401313
_cell_length_a 6.38788
_cell_length_b 11.88642
_cell_length_c 12.45026
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 945.33575
_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
Ni1 Ni 0.77535 0.75000 0.08077 1.00000
Ni2 Ni 0.27535 0.25000 0.41923 1.00000
Ni3 Ni 0.22465 0.25000 0.91923 1.00000
Ni4 Ni 0.72465 0.75000 0.58077 1.00000
P1 P 0.50000 0.50000 0.00000 1.00000
P2 P 0.00000 0.50000 0.50000 1.00000
P3 P 0.50000 0.00000 0.00000 1.00000
P4 P 0.00000 0.00000 0.50000 1.00000
P5 P 0.48802 0.75000 0.32414 1.00000
P6 P 0.98802 0.25000 0.17586 1.00000
P7 P 0.51198 0.25000 0.67586 1.00000
P8 P 0.01198 0.75000 0.82414 1.00000
H1 H 0.09283 0.90704 0.08090 1.00000
H2 H 0.59283 0.09296 0.41910 1.00000
H3 H 0.90717 0.40704 0.91910 1.00000
H4 H 0.40717 0.59296 0.58090 1.00000
H5 H 0.90717 0.09296 0.91910 1.00000
H6 H 0.40717 0.90704 0.58090 1.00000
H7 H 0.09283 0.59296 0.08090 1.00000
H8 H 0.59283 0.40704 0.41910 1.00000
F1 F 0.98571 0.86941 0.12351 1.00000
F2 F 0.48571 0.13059 0.37649 1.00000
F3 F 0.01429 0.36941 0.87649 1.00000
F4 F 0.51429 0.63059 0.62351 1.00000
F5 F 0.01429 0.13059 0.87649 1.00000
F6 F 0.51429 0.86941 0.62351 1.00000
F7 F 0.98571 0.63059 0.12351 1.00000
F8 F 0.48571 0.36941 0.37649 1.00000
F9 F 0.54575 0.62882 0.05087 1.00000
F10 F 0.04575 0.37118 0.44913 1.00000
F11 F 0.45425 0.12882 0.94913 1.00000
F12 F 0.95425 0.87118 0.55087 1.00000
F13 F 0.45425 0.37118 0.94913 1.00000
F14 F 0.95425 0.62882 0.55087 1.00000
F15 F 0.54575 0.87118 0.05087 1.00000
F16 F 0.04575 0.12882 0.44913 1.00000
F17 F 0.75494 0.47921 0.98597 1.00000
F18 F 0.25494 0.52079 0.51403 1.00000
F19 F 0.24506 0.97921 0.01403 1.00000
F20 F 0.74506 0.02079 0.48597 1.00000
F21 F 0.24506 0.52079 0.01403 1.00000
F22 F 0.74506 0.47921 0.48597 1.00000
F23 F 0.75494 0.02079 0.98597 1.00000
F24 F 0.25494 0.97921 0.51403 1.00000
F25 F 0.48980 0.55129 0.88238 1.00000
F26 F 0.98980 0.44871 0.61762 1.00000
F27 F 0.51020 0.05129 0.11762 1.00000
F28 F 0.01020 0.94871 0.38238 1.00000
F29 F 0.51020 0.44871 0.11762 1.00000
F30 F 0.01020 0.55129 0.38238 1.00000
F31 F 0.48980 0.94871 0.88238 1.00000
F32 F 0.98980 0.05129 0.61762 1.00000
F33 F 0.69739 0.75000 0.23680 1.00000
F34 F 0.19739 0.25000 0.26320 1.00000
F35 F 0.30261 0.25000 0.76320 1.00000
F36 F 0.80261 0.75000 0.73680 1.00000
F37 F 0.68167 0.75000 0.42252 1.00000
F38 F 0.18167 0.25000 0.07748 1.00000
F39 F 0.31833 0.25000 0.57748 1.00000
F40 F 0.81833 0.75000 0.92252 1.00000
F41 F 0.31387 0.75000 0.41718 1.00000
F42 F 0.81387 0.25000 0.08282 1.00000
F43 F 0.68613 0.25000 0.58282 1.00000
F44 F 0.18613 0.75000 0.91718 1.00000
F45 F 0.32591 0.75000 0.22696 1.00000
F46 F 0.82591 0.25000 0.27304 1.00000
F47 F 0.67409 0.25000 0.77304 1.00000
F48 F 0.17409 0.75000 0.72696 1.00000
F49 F 0.50370 0.88454 0.32489 1.00000
F50 F 0.00370 0.11546 0.17511 1.00000
F51 F 0.49630 0.38454 0.67511 1.00000
F52 F 0.99630 0.61546 0.82489 1.00000
F53 F 0.49630 0.11546 0.67511 1.00000
F54 F 0.99630 0.88454 0.82489 1.00000
F55 F 0.50370 0.61546 0.32489 1.00000
F56 F 0.00370 0.38454 0.17511 1.00000
