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Ni3RhF8

Alexandria ALEX

Alex-ID: agm005996496 · Space group: C222 (#21)

Basic Information

Formula
Ni3RhF8
Alex-ID
agm005996496
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
159.18
ų
Cell a
5.3833
Å
Cell b
5.3833
Å
Cell c
6.2299
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3RhF8
Ni
3.00 · 25.0%
Rh
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1869
eV/atom
Formation energy
-1.8212
eV/atom
Corrected total energy
-57.9220
eV
Raw total energy
-51.4300
eV

Electronic Structure

Indirect band gap
0.4569
eV
Direct band gap
0.4779
eV
DOS at Fermi level
-0.1033
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB3C8_11_spg21

Decomposition

RhF3 Rh NiF2

Computed at

2023-09-08 01:49:28.596595

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: agm005996496).

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 agm005996496
data_agm005996496
_cell_length_a     5.38330
_cell_length_b     5.38330
_cell_length_c     6.22990
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.15330
_cell_volume       159.18186
_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 0.50000 0.23939 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.76061 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  F1 F 0.72100 0.27900 0.50000 1.00000
  F2 F 0.71964 0.28036 0.00000 1.00000
  F3 F 0.72128 0.78587 0.77125 1.00000
  F4 F 0.78587 0.72128 0.22875 1.00000
  F5 F 0.21413 0.27872 0.22875 1.00000
  F6 F 0.27872 0.21413 0.77125 1.00000
  F7 F 0.28036 0.71964 0.00000 1.00000
  F8 F 0.27900 0.72100 0.50000 1.00000
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