Navigation

HEAS Data Platform · Materials Science Database

KBaFePHO5F2

Alexandria ALEX

Alex-ID: agm006255489 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KBaFePHO5F2
Alex-ID
agm006255489
Elements
7
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
354.62
ų
Cell a
7.9734
Å
Cell b
6.1325
Å
Cell c
7.5394
Å
α angle
74.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaFePHO5F2
K
2.00 · 8.3%
Ba
2.00 · 8.3%
Fe
2.00 · 8.3%
P
2.00 · 8.3%
H
2.00 · 8.3%
O
10.00 · 41.7%
F
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-2.7274
eV/atom
Corrected total energy
-160.9972
eV
Raw total energy
-148.5083
eV

Electronic Structure

Indirect band gap
2.1551
eV
Direct band gap
2.1625
eV
DOS at Fermi level
0.0000
Total magnetisation
9.8550
μB

Additional Information

Prototype ID

ABCDEF2G5_0_spg11

Decomposition

FeHO2 KBaPO4 H2O KFePO4F BaF2

Computed at

2024-04-07 10:02:31

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: agm006255489).

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 agm006255489
data_agm006255489
_cell_length_a     7.97336
_cell_length_b     6.13247
_cell_length_c     7.53941
_cell_angle_alpha  74.14026
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.61676
_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 0.25000 0.99839 0.50174 1.00000
  K2 K 0.75000 0.00161 0.49826 1.00000
  Ba1 Ba 0.50000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  P1 P 0.25000 0.45992 0.15450 1.00000
  P2 P 0.75000 0.54008 0.84550 1.00000
  H1 H 0.25000 0.49726 0.72195 1.00000
  H2 H 0.75000 0.50274 0.27805 1.00000
  O1 O 0.41032 0.41701 0.28064 1.00000
  O2 O 0.58968 0.58299 0.71936 1.00000
  O3 O 0.91032 0.58299 0.71936 1.00000
  O4 O 0.08968 0.41701 0.28064 1.00000
  O5 O 0.25000 0.70370 0.02603 1.00000
  O6 O 0.75000 0.29630 0.97397 1.00000
  O7 O 0.25000 0.27953 0.04476 1.00000
  O8 O 0.75000 0.72047 0.95524 1.00000
  O9 O 0.25000 0.52746 0.58729 1.00000
  O10 O 0.75000 0.47254 0.41271 1.00000
  F1 F 0.50051 0.82714 0.35748 1.00000
  F2 F 0.49949 0.17286 0.64252 1.00000
  F3 F 0.00051 0.17286 0.64252 1.00000
  F4 F 0.99949 0.82714 0.35748 1.00000
Get direct link