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CsZnFe(PO4)2

Alexandria ALEX

Alex-ID: agm010919784 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
CsZnFe(PO4)2
Alex-ID
agm010919784
Elements
5
Sites
26
Space group
Cc (#9)
Crystal system
monoclinic
Volume
469.44
ų
Cell a
10.4162
Å
Cell b
10.4162
Å
Cell c
9.6334
Å
α angle
62.57
°
β angle
117.43
°
γ angle
149.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZnFe(PO4)2
Cs
2.00 · 7.7%
Zn
2.00 · 7.7%
Fe
2.00 · 7.7%
P
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-2.4839
eV/atom
Corrected total energy
-186.7461
eV
Raw total energy
-170.0434
eV

Electronic Structure

Indirect band gap
2.0180
eV
Direct band gap
2.0610
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0292
μB

Additional Information

Prototype ID

ABCD2E8_23_spg9

Decomposition

CsZnFe(PO4)2

Computed at

2024-12-01 11:00:28.754872

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: agm010919784).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010919784
data_agm010919784
_cell_length_a     10.41618
_cell_length_b     10.41618
_cell_length_c     9.63344
_cell_angle_alpha  62.57467
_cell_angle_beta   117.42533
_cell_angle_gamma  149.25383
_cell_volume       469.43692
_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 0.25546 0.24116 0.25671 1.00000
  Cs2 Cs 0.75884 0.74454 0.75671 1.00000
  Zn1 Zn 0.94429 0.63105 0.57144 1.00000
  Zn2 Zn 0.36895 0.05571 0.07144 1.00000
  Fe1 Fe 0.60697 0.92884 0.92367 1.00000
  Fe2 Fe 0.07116 0.39303 0.42367 1.00000
  P1 P 0.43149 0.14031 0.72983 1.00000
  P2 P 0.11795 0.41650 0.76644 1.00000
  P3 P 0.58350 0.88205 0.26644 1.00000
  P4 P 0.85969 0.56851 0.22983 1.00000
  O1 O 0.51089 0.04089 0.82406 1.00000
  O2 O 0.03144 0.50009 0.67976 1.00000
  O3 O 0.49991 0.96856 0.17976 1.00000
  O4 O 0.95911 0.48911 0.32406 1.00000
  O5 O 0.88315 0.65689 0.34260 1.00000
  O6 O 0.63333 0.86438 0.14982 1.00000
  O7 O 0.13562 0.36667 0.64982 1.00000
  O8 O 0.34311 0.11685 0.84260 1.00000
  O9 O 0.93181 0.16482 0.88345 1.00000
  O10 O 0.21509 0.98115 0.59550 1.00000
  O11 O 0.01885 0.78491 0.09550 1.00000
  O12 O 0.83518 0.06819 0.38345 1.00000
  O13 O 0.37977 0.61373 0.36650 1.00000
  O14 O 0.57841 0.34031 0.16024 1.00000
  O15 O 0.65969 0.42159 0.66024 1.00000
  O16 O 0.38627 0.62023 0.86650 1.00000
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