Navigation

HEAS Data Platform · Materials Science Database

NaCa2NiF8

Alexandria ALEX

Alex-ID: agm004910491 · Space group: Cmmm (#65)

Basic Information

Formula
NaCa2NiF8
Alex-ID
agm004910491
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
175.57
ų
Cell a
4.9801
Å
Cell b
5.0376
Å
Cell c
6.9988
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCa2NiF8
Na
1.00 · 8.3%
Ca
2.00 · 16.7%
Ni
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-3.2017
eV/atom
Corrected total energy
-60.8923
eV
Raw total energy
-58.7283
eV

Electronic Structure

Indirect band gap
2.1384
eV
Direct band gap
2.1388
eV
DOS at Fermi level
0.0000
Total magnetisation
3.1951
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

CaNi2F6 Na2NiF6 CaF2

Computed at

2023-01-08 19:24:30.489201

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: agm004910491).

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 agm004910491
data_agm004910491
_cell_length_a     4.98006
_cell_length_b     5.03761
_cell_length_c     6.99880
_cell_angle_alpha  89.99563
_cell_angle_beta   90.00334
_cell_angle_gamma  90.71070
_cell_volume       175.56951
_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
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Ca1 Ca 0.49998 0.49998 0.75239 1.00000
  Ca2 Ca 0.50002 0.50002 0.24761 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  F1 F 0.18645 0.82055 0.20078 1.00000
  F2 F 0.72525 0.71864 0.99998 1.00000
  F3 F 0.81349 0.17941 0.20073 1.00000
  F4 F 0.81355 0.17945 0.79922 1.00000
  F5 F 0.27475 0.28136 0.00002 1.00000
  F6 F 0.18651 0.82059 0.79927 1.00000
  F7 F 0.69499 0.68688 0.50002 1.00000
  F8 F 0.30501 0.31312 0.49998 1.00000
Get direct link