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K3Fe3P4ClO14

Alexandria ALEX

Alex-ID: agm010320293 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
K3Fe3P4ClO14
Alex-ID
agm010320293
Elements
5
Sites
25
Space group
P-1 (#2)
Crystal system
triclinic
Volume
382.09
ų
Cell a
5.3380
Å
Cell b
7.7366
Å
Cell c
9.6780
Å
α angle
99.73
°
β angle
103.86
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Fe3P4ClO14
K
3.00 · 12.0%
Fe
3.00 · 12.0%
P
4.00 · 16.0%
Cl
1.00 · 4.0%
O
14.00 · 56.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5063
eV/atom
Corrected total energy
-183.6615
eV
Raw total energy
-165.6304
eV

Electronic Structure

Indirect band gap
3.4375
eV
Direct band gap
3.5872
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB3C3D4E14_4_spg2

Decomposition

K3Fe3P4ClO14

Computed at

2024-08-24 23:51:47.054839

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: agm010320293).

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 agm010320293
data_agm010320293
_cell_length_a     5.33798
_cell_length_b     7.73665
_cell_length_c     9.67800
_cell_angle_alpha  99.73469
_cell_angle_beta   103.85695
_cell_angle_gamma  90.09278
_cell_volume       382.09260
_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
  K1 K 0.00000 0.50000 0.00000 1.00000
  K2 K 0.84634 0.90836 0.66978 1.00000
  K3 K 0.15366 0.09164 0.33022 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.17146 0.60488 0.40872 1.00000
  Fe3 Fe 0.82854 0.39512 0.59128 1.00000
  P1 P 0.36062 0.21393 0.70461 1.00000
  P2 P 0.63938 0.78607 0.29539 1.00000
  P3 P 0.41804 0.59175 0.75629 1.00000
  P4 P 0.58196 0.40825 0.24371 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  O1 O 0.39669 0.40517 0.81479 1.00000
  O2 O 0.60331 0.59483 0.18521 1.00000
  O3 O 0.07520 0.19851 0.62092 1.00000
  O4 O 0.92480 0.80149 0.37908 1.00000
  O5 O 0.42537 0.07612 0.80048 1.00000
  O6 O 0.57463 0.92388 0.19952 1.00000
  O7 O 0.53860 0.21794 0.60277 1.00000
  O8 O 0.46140 0.78206 0.39723 1.00000
  O9 O 0.18457 0.58206 0.62295 1.00000
  O10 O 0.81543 0.41794 0.37705 1.00000
  O11 O 0.67873 0.58991 0.71335 1.00000
  O12 O 0.32127 0.41009 0.28665 1.00000
  O13 O 0.40525 0.73046 0.88319 1.00000
  O14 O 0.59475 0.26954 0.11681 1.00000
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