Cs3Fe4As2O8F9
Alexandria ALEXAlex-ID: agm010579397 · Space group: P2_1/m (#11)
Basic Information
Formula
Cs3Fe4As2O8F9
Alex-ID
agm010579397
Elements
5
Sites
52
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
810.98
ų
Cell a
14.7239
Å
Cell b
7.2595
Å
Cell c
7.9974
Å
α angle
71.57
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs3Fe4As2O8F9
Cs
6.00 · 11.5%
Fe
8.00 · 15.4%
As
4.00 · 7.7%
O
16.00 · 30.8%
F
18.00 · 34.6%
Energy & Stability
Energy above hull
0.3312
eV/atom
Formation energy
-2.0831
eV/atom
Corrected total energy
-304.6614
eV
Raw total energy
-271.5608
eV
Electronic Structure
Indirect band gap
1.3857
eV
Direct band gap
1.4115
eV
DOS at Fermi level
-0.0009
Total magnetisation
-0.0594
μB
Additional Information
Prototype ID
A2B3C4D8E9_2_spg11
Decomposition
CsFeAsO4F FeAsO4 CsFeF4
Computed at
2024-08-24 23:54:31.510392
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: agm010579397).
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 agm010579397
data_agm010579397
_cell_length_a 14.72393
_cell_length_b 7.25947
_cell_length_c 7.99744
_cell_angle_alpha 71.56896
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 810.98200
_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
Cs1 Cs 0.50090 0.68848 0.70521 1.00000
Cs2 Cs 0.00090 0.31152 0.29479 1.00000
Cs3 Cs 0.49910 0.31152 0.29479 1.00000
Cs4 Cs 0.99910 0.68848 0.70521 1.00000
Cs5 Cs 0.25000 0.56440 0.94817 1.00000
Cs6 Cs 0.75000 0.43560 0.05183 1.00000
Fe1 Fe 0.62449 0.83809 0.19760 1.00000
Fe2 Fe 0.12449 0.16191 0.80240 1.00000
Fe3 Fe 0.37551 0.16191 0.80240 1.00000
Fe4 Fe 0.87551 0.83809 0.19760 1.00000
Fe5 Fe 0.75000 0.97864 0.55101 1.00000
Fe6 Fe 0.25000 0.02136 0.44899 1.00000
Fe7 Fe 0.75000 0.47152 0.55791 1.00000
Fe8 Fe 0.25000 0.52848 0.44209 1.00000
As1 As 0.39777 0.85596 0.20455 1.00000
As2 As 0.89777 0.14404 0.79545 1.00000
As3 As 0.60223 0.14404 0.79545 1.00000
As4 As 0.10223 0.85596 0.20455 1.00000
O1 O 0.34450 0.63035 0.27613 1.00000
O2 O 0.84450 0.36965 0.72387 1.00000
O3 O 0.65550 0.36965 0.72387 1.00000
O4 O 0.15550 0.63035 0.27613 1.00000
O5 O 0.50458 0.81965 0.29889 1.00000
O6 O 0.00458 0.18035 0.70111 1.00000
O7 O 0.49542 0.18035 0.70111 1.00000
O8 O 0.99542 0.81965 0.29889 1.00000
O9 O 0.39826 0.91260 0.97888 1.00000
O10 O 0.89826 0.08740 0.02112 1.00000
O11 O 0.60174 0.08740 0.02112 1.00000
O12 O 0.10174 0.91260 0.97888 1.00000
O13 O 0.34817 0.02457 0.28507 1.00000
O14 O 0.84817 0.97543 0.71493 1.00000
O15 O 0.65183 0.97543 0.71493 1.00000
O16 O 0.15183 0.02457 0.28507 1.00000
F1 F 0.58985 0.68743 0.05703 1.00000
F2 F 0.08985 0.31257 0.94297 1.00000
F3 F 0.41015 0.31257 0.94297 1.00000
F4 F 0.91015 0.68743 0.05703 1.00000
F5 F 0.75000 0.84024 0.11455 1.00000
F6 F 0.25000 0.15976 0.88545 1.00000
F7 F 0.65720 0.58957 0.38552 1.00000
F8 F 0.15720 0.41043 0.61448 1.00000
F9 F 0.34280 0.41043 0.61448 1.00000
F10 F 0.84280 0.58957 0.38552 1.00000
F11 F 0.65832 0.98018 0.35926 1.00000
F12 F 0.15832 0.01982 0.64074 1.00000
F13 F 0.34168 0.01982 0.64074 1.00000
F14 F 0.84168 0.98018 0.35926 1.00000
F15 F 0.75000 0.70250 0.63908 1.00000
F16 F 0.25000 0.29750 0.36092 1.00000
F17 F 0.75000 0.25426 0.45804 1.00000
F18 F 0.25000 0.74574 0.54196 1.00000
