CsFeO2
Alexandria ALEXAlex-ID: agm005288014 · Space group: Pbca (#61)
Basic Information
Formula
CsFeO2
Alex-ID
agm005288014
Elements
3
Sites
64
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,242.67
ų
Cell a
6.0085
Å
Cell b
12.0800
Å
Cell c
17.1207
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsFeO2
Cs
16.00 · 25.0%
Fe
16.00 · 25.0%
O
32.00 · 50.0%
Energy & Stability
Energy above hull
0.0109
eV/atom
Formation energy
-1.8178
eV/atom
Corrected total energy
-424.1073
eV
Raw total energy
-357.9060
eV
Electronic Structure
Indirect band gap
1.9720
eV
Direct band gap
1.9720
eV
DOS at Fermi level
0.0000
Total magnetisation
79.9995
μB
Additional Information
Prototype ID
ABC2_154_spg61
Decomposition
CsFeO2
Computed at
2024-10-13 03:29:01
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: agm005288014).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005288014
data_agm005288014
_cell_length_a 6.00850
_cell_length_b 12.08002
_cell_length_c 17.12067
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1242.66626
_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 0.25018 0.00594 0.43699 1.00000
Cs2 Cs 0.75018 0.49406 0.56301 1.00000
Cs3 Cs 0.74982 0.50594 0.06301 1.00000
Cs4 Cs 0.24982 0.99406 0.93699 1.00000
Cs5 Cs 0.74982 0.99406 0.56301 1.00000
Cs6 Cs 0.24982 0.50594 0.43699 1.00000
Cs7 Cs 0.25018 0.49406 0.93699 1.00000
Cs8 Cs 0.75018 0.00594 0.06301 1.00000
Cs9 Cs 0.79906 0.25658 0.18693 1.00000
Cs10 Cs 0.29906 0.24342 0.81307 1.00000
Cs11 Cs 0.20094 0.75658 0.31307 1.00000
Cs12 Cs 0.70094 0.74342 0.68693 1.00000
Cs13 Cs 0.20094 0.74342 0.81307 1.00000
Cs14 Cs 0.70094 0.75658 0.18693 1.00000
Cs15 Cs 0.79906 0.24342 0.68693 1.00000
Cs16 Cs 0.29906 0.25658 0.31307 1.00000
Fe1 Fe 0.75164 0.00449 0.31207 1.00000
Fe2 Fe 0.25164 0.49551 0.68793 1.00000
Fe3 Fe 0.24836 0.50449 0.18793 1.00000
Fe4 Fe 0.74836 0.99551 0.81207 1.00000
Fe5 Fe 0.24836 0.99551 0.68793 1.00000
Fe6 Fe 0.74836 0.50449 0.31207 1.00000
Fe7 Fe 0.75164 0.49551 0.81207 1.00000
Fe8 Fe 0.25164 0.00449 0.18793 1.00000
Fe9 Fe 0.28214 0.25797 0.06258 1.00000
Fe10 Fe 0.78214 0.24203 0.93742 1.00000
Fe11 Fe 0.71786 0.75797 0.43742 1.00000
Fe12 Fe 0.21786 0.74203 0.56258 1.00000
Fe13 Fe 0.71786 0.74203 0.93742 1.00000
Fe14 Fe 0.21786 0.75797 0.06258 1.00000
Fe15 Fe 0.28214 0.24203 0.56258 1.00000
Fe16 Fe 0.78214 0.25797 0.43742 1.00000
O1 O 0.78953 0.14778 0.35757 1.00000
O2 O 0.28953 0.35222 0.64243 1.00000
O3 O 0.21047 0.64778 0.14243 1.00000
O4 O 0.71047 0.85222 0.85757 1.00000
O5 O 0.21047 0.85222 0.64243 1.00000
O6 O 0.71047 0.64778 0.35757 1.00000
O7 O 0.78953 0.35222 0.85757 1.00000
O8 O 0.28953 0.14778 0.14243 1.00000
O9 O 0.69378 0.10472 0.89062 1.00000
O10 O 0.19378 0.39528 0.10938 1.00000
O11 O 0.30622 0.60472 0.60938 1.00000
O12 O 0.80622 0.89528 0.39062 1.00000
O13 O 0.30622 0.89528 0.10938 1.00000
O14 O 0.80622 0.60472 0.89062 1.00000
O15 O 0.69378 0.39528 0.39062 1.00000
O16 O 0.19378 0.10472 0.60938 1.00000
O17 O 0.57124 0.22344 0.51750 1.00000
O18 O 0.07124 0.27656 0.48250 1.00000
O19 O 0.42876 0.72344 0.98250 1.00000
O20 O 0.92876 0.77656 0.01750 1.00000
O21 O 0.42876 0.77656 0.48250 1.00000
O22 O 0.92876 0.72344 0.51750 1.00000
O23 O 0.57124 0.27656 0.01750 1.00000
O24 O 0.07124 0.22344 0.98250 1.00000
O25 O 0.45643 0.98630 0.27244 1.00000
O26 O 0.95643 0.51370 0.72756 1.00000
O27 O 0.54357 0.48630 0.22756 1.00000
O28 O 0.04357 0.01370 0.77244 1.00000
O29 O 0.54357 0.01370 0.72756 1.00000
O30 O 0.04357 0.48630 0.27244 1.00000
O31 O 0.45643 0.51370 0.77244 1.00000
O32 O 0.95643 0.98630 0.22756 1.00000
