CsFeH4Cl3O2
Alexandria ALEXAlex-ID: agm006236286 · Space group: Pcca (#54)
Basic Information
Formula
CsFeH4Cl3O2
Alex-ID
agm006236286
Elements
5
Sites
44
Space group
Pcca (#54)
Crystal system
orthorhombic
Volume
775.30
ų
Cell a
7.4741
Å
Cell b
8.9965
Å
Cell c
11.5303
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsFeH4Cl3O2
Cs
4.00 · 9.1%
Fe
4.00 · 9.1%
H
16.00 · 36.4%
Cl
12.00 · 27.3%
O
8.00 · 18.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.5833
eV/atom
Corrected total energy
-213.4891
eV
Raw total energy
-196.9388
eV
Electronic Structure
Indirect band gap
4.1077
eV
Direct band gap
4.1136
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0461
μB
Additional Information
Prototype ID
ABC2D3E4_16_spg54
Decomposition
CsFeH4Cl3O2
Computed at
2024-11-06 19:46:00
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: agm006236286).
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 agm006236286
data_agm006236286
_cell_length_a 7.47405
_cell_length_b 8.99651
_cell_length_c 11.53033
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 775.30350
_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 0.00000 0.25000 0.64858 1.00000
Cs2 Cs 0.00000 0.75000 0.85142 1.00000
Cs3 Cs 0.00000 0.75000 0.35142 1.00000
Cs4 Cs 0.00000 0.25000 0.14858 1.00000
Fe1 Fe 0.52400 0.00000 0.75000 1.00000
Fe2 Fe 0.47600 0.50000 0.75000 1.00000
Fe3 Fe 0.47600 0.00000 0.25000 1.00000
Fe4 Fe 0.52400 0.50000 0.25000 1.00000
H1 H 0.31286 0.02186 0.94574 1.00000
H2 H 0.68714 0.47814 0.94574 1.00000
H3 H 0.68714 0.52186 0.55426 1.00000
H4 H 0.31286 0.97814 0.55426 1.00000
H5 H 0.68714 0.97814 0.05426 1.00000
H6 H 0.31286 0.52186 0.05426 1.00000
H7 H 0.31286 0.47814 0.44574 1.00000
H8 H 0.68714 0.02186 0.44574 1.00000
H9 H 0.30582 0.17795 0.88171 1.00000
H10 H 0.69418 0.32205 0.88171 1.00000
H11 H 0.69418 0.67795 0.61829 1.00000
H12 H 0.30582 0.82205 0.61829 1.00000
H13 H 0.69418 0.82205 0.11829 1.00000
H14 H 0.30582 0.67795 0.11829 1.00000
H15 H 0.30582 0.32205 0.38171 1.00000
H16 H 0.69418 0.17795 0.38171 1.00000
Cl1 Cl 0.50000 0.25000 0.65338 1.00000
Cl2 Cl 0.50000 0.75000 0.84662 1.00000
Cl3 Cl 0.50000 0.75000 0.34662 1.00000
Cl4 Cl 0.50000 0.25000 0.15338 1.00000
Cl5 Cl 0.76371 0.08723 0.88983 1.00000
Cl6 Cl 0.23629 0.41277 0.88983 1.00000
Cl7 Cl 0.23629 0.58723 0.61017 1.00000
Cl8 Cl 0.76371 0.91277 0.61017 1.00000
Cl9 Cl 0.23629 0.91277 0.11017 1.00000
Cl10 Cl 0.76371 0.58723 0.11017 1.00000
Cl11 Cl 0.76371 0.41277 0.38983 1.00000
Cl12 Cl 0.23629 0.08723 0.38983 1.00000
O1 O 0.31471 0.06937 0.86831 1.00000
O2 O 0.68529 0.43063 0.86831 1.00000
O3 O 0.68529 0.56937 0.63169 1.00000
O4 O 0.31471 0.93063 0.63169 1.00000
O5 O 0.68529 0.93063 0.13169 1.00000
O6 O 0.31471 0.56937 0.13169 1.00000
O7 O 0.31471 0.43063 0.36831 1.00000
O8 O 0.68529 0.06937 0.36831 1.00000
