CsK2Fe3P4BrO14
Alexandria ALEXAlex-ID: agm010320145 · Space group: P2/c (#13)
Basic Information
Formula
CsK2Fe3P4BrO14
Alex-ID
agm010320145
Elements
6
Sites
50
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
780.76
ų
Cell a
5.3743
Å
Cell b
7.7218
Å
Cell c
19.0998
Å
α angle
80.08
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsK2Fe3P4BrO14
Cs
2.00 · 4.0%
K
4.00 · 8.0%
Fe
6.00 · 12.0%
P
8.00 · 16.0%
Br
2.00 · 4.0%
O
28.00 · 56.0%
Energy & Stability
Energy above hull
0.1872
eV/atom
Formation energy
-2.2814
eV/atom
Corrected total energy
-356.4238
eV
Raw total energy
-320.3617
eV
Electronic Structure
Indirect band gap
2.5117
eV
Direct band gap
2.6067
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB
Additional Information
Prototype ID
ABC2D3E4F14_3_spg13
Decomposition
K2FeP2O7 Fe3(PO4)2 KFe(PO3)3 CsBr
Computed at
2024-08-24 23:54:52.273830
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: agm010320145).
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 agm010320145
data_agm010320145
_cell_length_a 5.37428
_cell_length_b 7.72175
_cell_length_c 19.09981
_cell_angle_alpha 80.07751
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 780.76467
_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 0.19784 0.00000 0.75000 1.00000
Cs2 Cs 0.80216 0.00000 0.25000 1.00000
K1 K 0.20921 0.41512 0.91913 1.00000
K2 K 0.20921 0.58488 0.58087 1.00000
K3 K 0.79079 0.58488 0.08087 1.00000
K4 K 0.79079 0.41512 0.41913 1.00000
Fe1 Fe 0.19103 0.90057 0.95199 1.00000
Fe2 Fe 0.19103 0.09943 0.54801 1.00000
Fe3 Fe 0.80897 0.09943 0.04801 1.00000
Fe4 Fe 0.80897 0.90057 0.45199 1.00000
Fe5 Fe 0.70885 0.50000 0.75000 1.00000
Fe6 Fe 0.29115 0.50000 0.25000 1.00000
P1 P 0.70070 0.72257 0.89678 1.00000
P2 P 0.70070 0.27743 0.60322 1.00000
P3 P 0.29930 0.27743 0.10322 1.00000
P4 P 0.29930 0.72257 0.39678 1.00000
P5 P 0.68337 0.10084 0.87746 1.00000
P6 P 0.68337 0.89916 0.62254 1.00000
P7 P 0.31663 0.89916 0.12254 1.00000
P8 P 0.31663 0.10084 0.37746 1.00000
Br1 Br 0.21033 0.50000 0.75000 1.00000
Br2 Br 0.78967 0.50000 0.25000 1.00000
O1 O 0.46669 0.72172 0.94317 1.00000
O2 O 0.46669 0.27828 0.55683 1.00000
O3 O 0.53331 0.27828 0.05683 1.00000
O4 O 0.53331 0.72172 0.44317 1.00000
O5 O 0.94156 0.70807 0.94132 1.00000
O6 O 0.94156 0.29193 0.55868 1.00000
O7 O 0.05844 0.29193 0.05868 1.00000
O8 O 0.05844 0.70807 0.44132 1.00000
O9 O 0.69147 0.58875 0.84755 1.00000
O10 O 0.69147 0.41125 0.65245 1.00000
O11 O 0.30853 0.41125 0.15245 1.00000
O12 O 0.30853 0.58875 0.34755 1.00000
O13 O 0.87998 0.08642 0.93840 1.00000
O14 O 0.87998 0.91358 0.56160 1.00000
O15 O 0.12002 0.91358 0.06160 1.00000
O16 O 0.12002 0.08642 0.43840 1.00000
O17 O 0.73703 0.24134 0.81428 1.00000
O18 O 0.73703 0.75866 0.68572 1.00000
O19 O 0.26297 0.75866 0.18572 1.00000
O20 O 0.26297 0.24134 0.31428 1.00000
O21 O 0.41616 0.10053 0.90629 1.00000
O22 O 0.41616 0.89947 0.59371 1.00000
O23 O 0.58384 0.89947 0.09371 1.00000
O24 O 0.58384 0.10053 0.40629 1.00000
O25 O 0.71311 0.91698 0.84534 1.00000
O26 O 0.71311 0.08302 0.65466 1.00000
O27 O 0.28689 0.08302 0.15466 1.00000
O28 O 0.28689 0.91698 0.34534 1.00000
