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NiH7F2

Alexandria ALEX

Alex-ID: agm006196331 · Space group: P1 (#1)

Basic Information

Formula
NiH7F2
Alex-ID
agm006196331
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
89.56
ų
Cell a
4.8521
Å
Cell b
5.9567
Å
Cell c
4.5954
Å
α angle
126.55
°
β angle
57.16
°
γ angle
110.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiH7F2
H
7.00 · 70.0%
Ni
1.00 · 10.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2221
eV/atom
Formation energy
-0.5979
eV/atom
Corrected total energy
-37.2821
eV
Raw total energy
-35.1181
eV

Electronic Structure

Indirect band gap
3.6846
eV
Direct band gap
4.1656
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C7_1458_spg1

Decomposition

H9F NiH HF

Computed at

2023-11-12 14:12:31

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: agm006196331).

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 agm006196331
data_agm006196331
_cell_length_a     4.85214
_cell_length_b     5.95665
_cell_length_c     4.59537
_cell_angle_alpha  126.54989
_cell_angle_beta   57.16304
_cell_angle_gamma  110.63520
_cell_volume       89.56364
_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 0.18222 0.00220 0.38669 1.00000
  H2 H 0.18169 0.97481 0.53566 1.00000
  H3 H 0.26555 0.49452 0.91649 1.00000
  H4 H 0.93523 0.20133 0.21412 1.00000
  H5 H 0.57656 0.77356 0.46854 1.00000
  H6 H 0.23506 0.49761 0.76793 1.00000
  H7 H 0.80112 0.31219 0.36807 1.00000
  Ni1 Ni 0.91656 0.25312 0.86676 1.00000
  F1 F 0.52802 0.97643 0.77814 1.00000
  F2 F 0.61040 0.57162 0.16578 1.00000
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