RbNa2Fe3As4ClO14
Alexandria ALEXAlex-ID: agm010332011 · Space group: C2/c (#15)
Basic Information
Formula
RbNa2Fe3As4ClO14
Alex-ID
agm010332011
Elements
6
Sites
50
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
746.70
ų
Cell a
11.3728
Å
Cell b
11.3728
Å
Cell c
14.2056
Å
α angle
61.99
°
β angle
61.99
°
γ angle
27.67
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbNa2Fe3As4ClO14
Rb
2.00 · 4.0%
Na
4.00 · 8.0%
Fe
6.00 · 12.0%
As
8.00 · 16.0%
Cl
2.00 · 4.0%
O
28.00 · 56.0%
Energy & Stability
Energy above hull
0.0228
eV/atom
Formation energy
-1.8752
eV/atom
Corrected total energy
-330.2827
eV
Raw total energy
-294.2205
eV
Electronic Structure
Indirect band gap
2.0143
eV
Direct band gap
2.0840
eV
DOS at Fermi level
0.0000
Total magnetisation
24.0000
μB
Additional Information
Prototype ID
ABC2D3E4F14_1_spg15
Decomposition
Na3Fe2(AsO4)3 NaFe3(AsO4)3 Fe3(AsO4)2 RbAs4ClO6 RbCl
Computed at
2024-08-28 12:33:33.736854
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: agm010332011).
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 agm010332011
data_agm010332011
_cell_length_a 11.37284
_cell_length_b 11.37284
_cell_length_c 14.20562
_cell_angle_alpha 61.99104
_cell_angle_beta 61.99104
_cell_angle_gamma 27.66563
_cell_volume 746.70413
_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
Rb1 Rb 0.50000 0.50000 0.50000 1.00000
Rb2 Rb 0.50000 0.50000 0.00000 1.00000
Na1 Na 0.68213 0.74825 0.35052 1.00000
Na2 Na 0.25175 0.31787 0.14948 1.00000
Na3 Na 0.31787 0.25175 0.64948 1.00000
Na4 Na 0.74825 0.68213 0.85052 1.00000
Fe1 Fe 0.34847 0.34056 0.34185 1.00000
Fe2 Fe 0.65944 0.65153 0.15815 1.00000
Fe3 Fe 0.65153 0.65944 0.65815 1.00000
Fe4 Fe 0.34056 0.34847 0.84185 1.00000
Fe5 Fe 0.91810 0.08190 0.25000 1.00000
Fe6 Fe 0.08190 0.91810 0.75000 1.00000
As1 As 0.85454 0.82501 0.49054 1.00000
As2 As 0.17499 0.14546 0.00946 1.00000
As3 As 0.14546 0.17499 0.50946 1.00000
As4 As 0.82501 0.85454 0.99054 1.00000
As5 As 0.10197 0.13326 0.32063 1.00000
As6 As 0.86674 0.89803 0.17937 1.00000
As7 As 0.89803 0.86674 0.67937 1.00000
As8 As 0.13326 0.10197 0.82063 1.00000
Cl1 Cl 0.47179 0.52821 0.25000 1.00000
Cl2 Cl 0.52821 0.47179 0.75000 1.00000
O1 O 0.05303 0.01432 0.35133 1.00000
O2 O 0.98568 0.94697 0.14867 1.00000
O3 O 0.94697 0.98568 0.64867 1.00000
O4 O 0.01432 0.05303 0.85133 1.00000
O5 O 0.83679 0.95365 0.54712 1.00000
O6 O 0.04635 0.16321 0.95288 1.00000
O7 O 0.16321 0.04635 0.45288 1.00000
O8 O 0.95365 0.83679 0.04712 1.00000
O9 O 0.54009 0.17003 0.20263 1.00000
O10 O 0.82997 0.45991 0.29737 1.00000
O11 O 0.45991 0.82997 0.79737 1.00000
O12 O 0.17003 0.54009 0.70263 1.00000
O13 O 0.73699 0.02814 0.37229 1.00000
O14 O 0.97186 0.26301 0.12771 1.00000
O15 O 0.26301 0.97186 0.62771 1.00000
O16 O 0.02814 0.73699 0.87229 1.00000
O17 O 0.16718 0.51430 0.47391 1.00000
O18 O 0.48570 0.83282 0.02609 1.00000
O19 O 0.83282 0.48570 0.52609 1.00000
O20 O 0.51430 0.16718 0.97391 1.00000
O21 O 0.36874 0.98606 0.23569 1.00000
O22 O 0.01394 0.63126 0.26431 1.00000
O23 O 0.63126 0.01394 0.76431 1.00000
O24 O 0.98606 0.36874 0.73569 1.00000
O25 O 0.34036 0.13468 0.41771 1.00000
O26 O 0.86532 0.65964 0.08229 1.00000
O27 O 0.65964 0.86532 0.58229 1.00000
O28 O 0.13468 0.34036 0.91771 1.00000
