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Zn3RhF6

Alexandria ALEX

Alex-ID: agm005242511 · Space group: P-1 (#2)

Basic Information

Formula
Zn3RhF6
Alex-ID
agm005242511
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
153.05
ų
Cell a
5.3524
Å
Cell b
6.6931
Å
Cell c
6.1565
Å
α angle
75.64
°
β angle
45.75
°
γ angle
80.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3RhF6
Zn
3.00 · 30.0%
Rh
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.6415
eV/atom
Formation energy
-1.7117
eV/atom
Corrected total energy
-36.8262
eV
Raw total energy
-36.8262
eV

Electronic Structure

Indirect band gap
0.5377
eV
Direct band gap
0.5590
eV
DOS at Fermi level
-0.1500
Total magnetisation
1.0246
μB

Additional Information

Prototype ID

AB3C6_866_spg2

Decomposition

Rh ZnF2

Computed at

2023-04-21 08:37:36.375665

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: agm005242511).

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 agm005242511
data_agm005242511
_cell_length_a     5.35239
_cell_length_b     6.69310
_cell_length_c     6.15648
_cell_angle_alpha  75.64080
_cell_angle_beta   45.75082
_cell_angle_gamma  80.09655
_cell_volume       153.04722
_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
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  F1 F 0.84995 0.70826 0.25985 1.00000
  F2 F 0.15005 0.29174 0.74015 1.00000
  F3 F 0.90367 0.24197 0.31080 1.00000
  F4 F 0.09633 0.75803 0.68920 1.00000
  F5 F 0.50269 0.08426 0.18983 1.00000
  F6 F 0.49731 0.91574 0.81017 1.00000
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