Navigation

HEAS Data Platform · Materials Science Database

Ni3ClF5

Alexandria ALEX

Alex-ID: agm005963667 · Space group: Cmmm (#65)

Basic Information

Formula
Ni3ClF5
Alex-ID
agm005963667
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
229.52
ų
Cell a
3.2094
Å
Cell b
6.6458
Å
Cell c
11.2622
Å
α angle
107.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3ClF5
Ni
6.00 · 33.3%
Cl
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-1.8484
eV/atom
Corrected total energy
-84.6870
eV
Raw total energy
-71.7030
eV

Electronic Structure

Indirect band gap
3.0295
eV
Direct band gap
3.0526
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB3C5_12_spg65

Decomposition

NiCl2 NiF2

Computed at

2023-07-31 19:30:59.545936

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: agm005963667).

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 agm005963667
data_agm005963667
_cell_length_a     3.20942
_cell_length_b     6.64580
_cell_length_c     11.26220
_cell_angle_alpha  107.16045
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.51921
_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 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.31763 0.63525 1.00000
  Ni4 Ni 0.50000 0.16380 0.32760 1.00000
  Ni5 Ni 0.50000 0.83620 0.67240 1.00000
  Ni6 Ni 0.00000 0.68237 0.36475 1.00000
  Cl1 Cl 0.50000 0.39415 0.78830 1.00000
  Cl2 Cl 0.50000 0.60585 0.21170 1.00000
  F1 F 0.00000 0.30288 0.00000 1.00000
  F2 F 0.00000 0.69712 1.00000 1.00000
  F3 F 0.00000 0.01832 0.65605 1.00000
  F4 F 0.50000 0.25947 0.51894 1.00000
  F5 F 0.50000 0.93586 0.87171 1.00000
  F6 F 0.00000 0.63773 0.65605 1.00000
  F7 F 0.00000 0.36227 0.34395 1.00000
  F8 F 0.50000 0.06414 0.12829 1.00000
  F9 F 0.50000 0.74053 0.48106 1.00000
  F10 F 0.00000 0.98168 0.34395 1.00000
Get direct link