CsZnFe2P3(H2O7)2
Alexandria ALEXAlex-ID: agm006288692 · Space group: C2/c (#15)
Basic Information
Formula
CsZnFe2P3(H2O7)2
Alex-ID
agm006288692
Elements
6
Sites
50
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
624.00
ų
Cell a
8.6102
Å
Cell b
8.6102
Å
Cell c
9.1073
Å
α angle
76.06
°
β angle
76.06
°
γ angle
76.11
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsZnFe2P3(H2O7)2
Cs
2.00 · 4.0%
Zn
2.00 · 4.0%
Fe
4.00 · 8.0%
P
6.00 · 12.0%
H
8.00 · 16.0%
O
28.00 · 56.0%
Energy & Stability
Energy above hull
0.0032
eV/atom
Formation energy
-2.2033
eV/atom
Corrected total energy
-345.4935
eV
Raw total energy
-314.8974
eV
Electronic Structure
Indirect band gap
2.3677
eV
Direct band gap
2.3824
eV
DOS at Fermi level
0.0000
Total magnetisation
19.8528
μB
Additional Information
Prototype ID
ABC2D3E4F14_0_spg15
Decomposition
CsFe2P2H5O11 FePH2O5 CsZnFe(PO4)2 CsZn2P2HO8
Computed at
2024-11-14 22:37:15.052758
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: agm006288692).
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 agm006288692
data_agm006288692
_cell_length_a 8.61017
_cell_length_b 8.61017
_cell_length_c 9.10727
_cell_angle_alpha 76.06139
_cell_angle_beta 76.06139
_cell_angle_gamma 76.11038
_cell_volume 624.00436
_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 0.64113 0.35887 0.75000 1.00000
Cs2 Cs 0.35887 0.64113 0.25000 1.00000
Zn1 Zn 0.72241 0.27759 0.25000 1.00000
Zn2 Zn 0.27759 0.72241 0.75000 1.00000
Fe1 Fe 0.75275 0.90092 0.07196 1.00000
Fe2 Fe 0.09908 0.24725 0.42804 1.00000
Fe3 Fe 0.24725 0.09908 0.92804 1.00000
Fe4 Fe 0.90092 0.75275 0.57196 1.00000
P1 P 0.83668 0.57733 0.32515 1.00000
P2 P 0.42267 0.16332 0.17485 1.00000
P3 P 0.16332 0.42267 0.67485 1.00000
P4 P 0.57733 0.83668 0.82515 1.00000
P5 P 0.00793 0.99207 0.75000 1.00000
P6 P 0.99207 0.00793 0.25000 1.00000
H1 H 0.78811 0.52441 0.00060 1.00000
H2 H 0.47559 0.21189 0.49940 1.00000
H3 H 0.21189 0.47559 0.99940 1.00000
H4 H 0.52441 0.78811 0.50060 1.00000
H5 H 0.92860 0.37671 0.95398 1.00000
H6 H 0.62329 0.07140 0.54602 1.00000
H7 H 0.07140 0.62329 0.04602 1.00000
H8 H 0.37671 0.92860 0.45398 1.00000
O1 O 0.67589 0.77012 0.95736 1.00000
O2 O 0.22988 0.32411 0.54264 1.00000
O3 O 0.32411 0.22988 0.04264 1.00000
O4 O 0.77012 0.67589 0.45736 1.00000
O5 O 0.87526 0.69729 0.16689 1.00000
O6 O 0.30271 0.12474 0.33311 1.00000
O7 O 0.12474 0.30271 0.83311 1.00000
O8 O 0.69729 0.87526 0.66689 1.00000
O9 O 0.53333 0.99521 0.15470 1.00000
O10 O 0.00479 0.46667 0.34530 1.00000
O11 O 0.46667 0.00479 0.84530 1.00000
O12 O 0.99521 0.53333 0.65470 1.00000
O13 O 0.86296 0.02109 0.88436 1.00000
O14 O 0.97891 0.13704 0.61564 1.00000
O15 O 0.13704 0.97891 0.11564 1.00000
O16 O 0.02109 0.86296 0.38436 1.00000
O17 O 0.82617 0.02734 0.20034 1.00000
O18 O 0.97266 0.17383 0.29966 1.00000
O19 O 0.17383 0.97266 0.79966 1.00000
O20 O 0.02734 0.82617 0.70034 1.00000
O21 O 0.51698 0.29287 0.17538 1.00000
O22 O 0.70713 0.48302 0.32462 1.00000
O23 O 0.48302 0.70713 0.82462 1.00000
O24 O 0.29287 0.51698 0.67538 1.00000
O25 O 0.81640 0.40483 0.01282 1.00000
O26 O 0.59517 0.18360 0.48718 1.00000
O27 O 0.18360 0.59517 0.98718 1.00000
O28 O 0.40483 0.81640 0.51282 1.00000
