Na3Li3Rh2F12
Alexandria ALEXAlex-ID: agm003265488 · Space group: Ia-3d (#230)
Basic Information
Formula
Na3Li3Rh2F12
Alex-ID
agm003265488
Elements
4
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,007.70
ų
Cell a
10.9392
Å
Cell b
10.9392
Å
Cell c
10.9392
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na3Li3Rh2F12
Na
12.00 · 15.0%
Li
12.00 · 15.0%
Rh
8.00 · 10.0%
F
48.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.6584
eV/atom
Corrected total energy
-378.4606
eV
Raw total energy
-378.4606
eV
Electronic Structure
Indirect band gap
1.9006
eV
Direct band gap
1.9006
eV
DOS at Fermi level
0.0000
Total magnetisation
1.4169
μB
Additional Information
Prototype ID
A2B3C3D12_2_spg230
Decomposition
Na3Li3Rh2F12
Computed at
2021-12-18 15:37:44.039303
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: agm003265488).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003265488
data_agm003265488
_cell_length_a 10.93917
_cell_length_b 10.93917
_cell_length_c 10.93917
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 1007.69980
_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 0.25000 0.37500 0.12500 1.00000
Na2 Na 0.75000 0.62500 0.87500 1.00000
Na3 Na 0.75000 0.12500 0.37500 1.00000
Na4 Na 0.12500 0.25000 0.37500 1.00000
Na5 Na 0.37500 0.75000 0.12500 1.00000
Na6 Na 0.25000 0.87500 0.62500 1.00000
Na7 Na 0.87500 0.75000 0.62500 1.00000
Na8 Na 0.62500 0.25000 0.87500 1.00000
Na9 Na 0.37500 0.12500 0.25000 1.00000
Na10 Na 0.62500 0.87500 0.75000 1.00000
Na11 Na 0.12500 0.37500 0.75000 1.00000
Na12 Na 0.87500 0.62500 0.25000 1.00000
Li1 Li 0.25000 0.62500 0.37500 1.00000
Li2 Li 0.75000 0.37500 0.62500 1.00000
Li3 Li 0.75000 0.87500 0.12500 1.00000
Li4 Li 0.37500 0.25000 0.62500 1.00000
Li5 Li 0.62500 0.75000 0.37500 1.00000
Li6 Li 0.25000 0.12500 0.87500 1.00000
Li7 Li 0.12500 0.75000 0.87500 1.00000
Li8 Li 0.87500 0.25000 0.12500 1.00000
Li9 Li 0.62500 0.37500 0.25000 1.00000
Li10 Li 0.37500 0.62500 0.75000 1.00000
Li11 Li 0.87500 0.12500 0.75000 1.00000
Li12 Li 0.12500 0.87500 0.25000 1.00000
Rh1 Rh 0.00000 0.00000 0.00000 1.00000
Rh2 Rh 0.50000 0.00000 0.50000 1.00000
Rh3 Rh 0.00000 0.50000 0.50000 1.00000
Rh4 Rh 0.50000 0.00000 0.00000 1.00000
Rh5 Rh 0.50000 0.50000 0.00000 1.00000
Rh6 Rh 0.50000 0.50000 0.50000 1.00000
Rh7 Rh 0.00000 0.00000 0.50000 1.00000
Rh8 Rh 0.00000 0.50000 0.00000 1.00000
F1 F 0.47741 0.38058 0.30024 1.00000
F2 F 0.52259 0.61942 0.69976 1.00000
F3 F 0.58034 0.17717 0.19976 1.00000
F4 F 0.91966 0.11942 0.59683 1.00000
F5 F 0.30024 0.47741 0.38058 1.00000
F6 F 0.32283 0.91966 0.30024 1.00000
F7 F 0.41966 0.82283 0.80024 1.00000
F8 F 0.08034 0.88058 0.40317 1.00000
F9 F 0.69976 0.52259 0.61942 1.00000
F10 F 0.67717 0.08034 0.69976 1.00000
F11 F 0.02259 0.32283 0.90317 1.00000
F12 F 0.19976 0.58034 0.17717 1.00000
F13 F 0.11942 0.02259 0.19976 1.00000
F14 F 0.97741 0.67717 0.09683 1.00000
F15 F 0.80024 0.41966 0.82283 1.00000
F16 F 0.88058 0.97741 0.80024 1.00000
F17 F 0.59683 0.91966 0.11942 1.00000
F18 F 0.17717 0.47741 0.59683 1.00000
F19 F 0.40317 0.08034 0.88058 1.00000
F20 F 0.82283 0.52259 0.40317 1.00000
F21 F 0.90317 0.02259 0.32283 1.00000
F22 F 0.38058 0.58034 0.90317 1.00000
F23 F 0.09683 0.97741 0.67717 1.00000
F24 F 0.61942 0.41966 0.09683 1.00000
F25 F 0.38058 0.30024 0.47741 1.00000
F26 F 0.58034 0.90317 0.38058 1.00000
F27 F 0.61942 0.69976 0.52259 1.00000
F28 F 0.41966 0.09683 0.61942 1.00000
F29 F 0.11942 0.59683 0.91966 1.00000
F30 F 0.02259 0.19976 0.11942 1.00000
F31 F 0.88058 0.40317 0.08034 1.00000
F32 F 0.97741 0.80024 0.88058 1.00000
F33 F 0.32283 0.90317 0.02259 1.00000
F34 F 0.91966 0.30024 0.32283 1.00000
F35 F 0.67717 0.09683 0.97741 1.00000
F36 F 0.08034 0.69976 0.67717 1.00000
F37 F 0.17717 0.19976 0.58034 1.00000
F38 F 0.47741 0.59683 0.17717 1.00000
F39 F 0.82283 0.80024 0.41966 1.00000
F40 F 0.52259 0.40317 0.82283 1.00000
F41 F 0.30024 0.32283 0.91966 1.00000
F42 F 0.69976 0.67717 0.08034 1.00000
F43 F 0.19976 0.11942 0.02259 1.00000
F44 F 0.80024 0.88058 0.97741 1.00000
F45 F 0.90317 0.38058 0.58034 1.00000
F46 F 0.09683 0.61942 0.41966 1.00000
F47 F 0.59683 0.17717 0.47741 1.00000
F48 F 0.40317 0.82283 0.52259 1.00000
