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CsFe(PO3)3

Alexandria ALEX

Alex-ID: agm021908614 · Space group: P-6c2 (#188)

Alexandria Database API

Basic Information

Formula
CsFe(PO3)3
Alex-ID
agm021908614
Elements
4
Sites
28
Space group
P-6c2 (#188)
Crystal system
hexagonal
Volume
427.23
ų
Cell a
6.9519
Å
Cell b
6.9519
Å
Cell c
10.2075
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsFe(PO3)3
Cs
2.00 · 7.1%
Fe
2.00 · 7.1%
P
6.00 · 21.4%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-2.5039
eV/atom
Corrected total energy
-210.4537
eV
Raw total energy
-192.3464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3168
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC3D9_1_spg188

Decomposition

CsFe(PO3)3

Computed at

2025-01-24 17:15:17

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: agm021908614).

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 agm021908614
data_agm021908614
_cell_length_a     6.95190
_cell_length_b     6.95190
_cell_length_c     10.20754
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       427.22752
_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 0.00000 0.50000 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.66667 0.33333 0.50000 1.00000
  Fe2 Fe 0.66667 0.33333 0.00000 1.00000
  P1 P 0.05354 0.46160 0.75000 1.00000
  P2 P 0.53840 0.59194 0.75000 1.00000
  P3 P 0.40806 0.94646 0.75000 1.00000
  P4 P 0.05354 0.59194 0.25000 1.00000
  P5 P 0.53840 0.94646 0.25000 1.00000
  P6 P 0.40806 0.46160 0.25000 1.00000
  O1 O 0.27112 0.43146 0.75000 1.00000
  O2 O 0.56854 0.83966 0.75000 1.00000
  O3 O 0.16034 0.72888 0.75000 1.00000
  O4 O 0.27112 0.83966 0.25000 1.00000
  O5 O 0.56854 0.72888 0.25000 1.00000
  O6 O 0.16034 0.43146 0.25000 1.00000
  O7 O 0.93336 0.36673 0.62374 1.00000
  O8 O 0.63327 0.56663 0.62374 1.00000
  O9 O 0.43337 0.06664 0.62374 1.00000
  O10 O 0.93336 0.36673 0.87626 1.00000
  O11 O 0.63327 0.56663 0.87626 1.00000
  O12 O 0.43337 0.06664 0.87626 1.00000
  O13 O 0.93336 0.56663 0.12374 1.00000
  O14 O 0.63327 0.06664 0.12374 1.00000
  O15 O 0.43337 0.36673 0.12374 1.00000
  O16 O 0.93336 0.56663 0.37626 1.00000
  O17 O 0.63327 0.06664 0.37626 1.00000
  O18 O 0.43337 0.36673 0.37626 1.00000
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