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Na2InRhF8

Alexandria ALEX

Alex-ID: agm062000982 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Na2InRhF8
Alex-ID
agm062000982
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
175.17
ų
Cell a
5.1431
Å
Cell b
5.1431
Å
Cell c
6.6298
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2InRhF8
Na
2.00 · 16.7%
In
1.00 · 8.3%
Rh
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-2.5878
eV/atom
Corrected total energy
-55.1773
eV
Raw total energy
-55.1773
eV

Electronic Structure

Indirect band gap
1.2222
eV
Direct band gap
1.2367
eV
DOS at Fermi level
-0.0096
Total magnetisation
0.1327
μB

Additional Information

Prototype ID

ABC2D8_198_spg10

Decomposition

Na3RhF6 InF3 RhF3

Computed at

2024-12-21 11:04:56

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: agm062000982).

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 agm062000982
data_agm062000982
_cell_length_a     5.14310
_cell_length_b     5.14310
_cell_length_c     6.62978
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.70765
_cell_volume       175.17180
_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 0.74213 1.00000
  Na2 Na 0.00000 0.00000 0.25787 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  F1 F 0.67568 0.32432 0.26425 1.00000
  F2 F 0.21238 0.21238 0.00000 1.00000
  F3 F 0.32432 0.67568 0.26425 1.00000
  F4 F 0.32432 0.67568 0.73575 1.00000
  F5 F 0.78762 0.78762 0.00000 1.00000
  F6 F 0.67568 0.32432 0.73575 1.00000
  F7 F 0.21952 0.21952 0.50000 1.00000
  F8 F 0.78048 0.78048 0.50000 1.00000
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