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Ni2H7F

Alexandria ALEX

Alex-ID: agm006196178 · Space group: C2/m (#12)

Basic Information

Formula
Ni2H7F
Alex-ID
agm006196178
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
68.12
ų
Cell a
4.0033
Å
Cell b
5.7678
Å
Cell c
4.0046
Å
α angle
107.89
°
β angle
51.61
°
γ angle
107.91
°

Composition

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

Energy & Stability

Energy above hull
0.6004
eV/atom
Formation energy
0.1349
eV/atom
Corrected total energy
-34.3174
eV
Raw total energy
-29.9894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0982
eV
DOS at Fermi level
0.6017
Total magnetisation
1.3348
μB

Additional Information

Prototype ID

AB2C7_987_spg12

Decomposition

H9F NiH HF

Computed at

2023-11-16 04:25:20

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: agm006196178).

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 agm006196178
data_agm006196178
_cell_length_a     4.00326
_cell_length_b     5.76778
_cell_length_c     4.00459
_cell_angle_alpha  107.88681
_cell_angle_beta   51.60600
_cell_angle_gamma  107.91341
_cell_volume       68.11672
_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 0.72784 0.65083 0.72769 1.00000
  Ni2 Ni 0.27216 0.34917 0.27231 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.20885 0.61237 0.20880 1.00000
  H3 H 0.48544 0.12284 0.25690 1.00000
  H4 H 0.51456 0.87716 0.74310 1.00000
  H5 H 0.74328 0.87704 0.51408 1.00000
  H6 H 0.25672 0.12296 0.48592 1.00000
  H7 H 0.79115 0.38763 0.79120 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
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