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Ni2H7F

Alexandria ALEX

Alex-ID: agm006196329 · Space group: P1 (#1)

Basic Information

Formula
Ni2H7F
Alex-ID
agm006196329
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
83.17
ų
Cell a
3.0398
Å
Cell b
2.9532
Å
Cell c
10.9574
Å
α angle
88.99
°
β angle
98.12
°
γ angle
121.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2H7F
H
7.00 · 70.0%
F
1.00 · 10.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4401
eV/atom
Formation energy
-0.0254
eV/atom
Corrected total energy
-35.9201
eV
Raw total energy
-31.5921
eV

Electronic Structure

Indirect band gap
0.5242
eV
Direct band gap
1.6225
eV
DOS at Fermi level
0.0094
Total magnetisation
1.9999
μB

Additional Information

Prototype ID

AB2C7_1173_spg1

Decomposition

H9F NiH HF

Computed at

2024-02-07 01:53:29

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: agm006196329).

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 agm006196329
data_agm006196329
_cell_length_a     3.03979
_cell_length_b     2.95316
_cell_length_c     10.95737
_cell_angle_alpha  88.99310
_cell_angle_beta   98.11818
_cell_angle_gamma  121.13551
_cell_volume       83.17204
_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
  H1 H 0.16015 0.86981 0.04759 1.00000
  H2 H 0.59065 0.96953 0.81709 1.00000
  H3 H 0.44121 0.66373 0.81544 1.00000
  H4 H 0.37240 0.33464 0.27702 1.00000
  H5 H 0.28283 0.72118 0.45264 1.00000
  H6 H 0.64295 0.37300 0.27651 1.00000
  H7 H 0.74391 0.45369 0.64081 1.00000
  F1 F 0.96904 0.49349 0.04673 1.00000
  Ni1 Ni 0.40445 0.77570 0.63824 1.00000
  Ni2 Ni 0.62481 0.40262 0.45609 1.00000
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