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KBaGaPHO5F2

Alexandria ALEX

Alex-ID: agm006255495 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KBaGaPHO5F2
Alex-ID
agm006255495
Elements
7
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
350.40
ų
Cell a
7.8026
Å
Cell b
6.1643
Å
Cell c
7.5740
Å
α angle
74.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaGaPHO5F2
K
2.00 · 8.3%
Ba
2.00 · 8.3%
Ga
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
0.0481
eV/atom
Formation energy
-2.7915
eV/atom
Corrected total energy
-151.6669
eV
Raw total energy
-144.6440
eV

Electronic Structure

Indirect band gap
3.9862
eV
Direct band gap
4.0727
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABCDEF2G5_0_spg11

Decomposition

H2O GaHO2 K3Ga2(PO4)3 BaF2

Computed at

2024-04-07 09:56:28

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: agm006255495).

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 agm006255495
data_agm006255495
_cell_length_a     7.80256
_cell_length_b     6.16431
_cell_length_c     7.57401
_cell_angle_alpha  74.12584
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.39817
_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 0.49479 0.00184 1.00000
  K2 K 0.75000 0.50521 0.99816 1.00000
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  P1 P 0.25000 0.95413 0.66368 1.00000
  P2 P 0.75000 0.04587 0.33632 1.00000
  H1 H 0.25000 0.00188 0.21684 1.00000
  H2 H 0.75000 0.99812 0.78316 1.00000
  O1 O 0.41521 0.90907 0.78719 1.00000
  O2 O 0.58479 0.09093 0.21281 1.00000
  O3 O 0.91521 0.09093 0.21281 1.00000
  O4 O 0.08479 0.90907 0.78719 1.00000
  O5 O 0.25000 0.19801 0.53705 1.00000
  O6 O 0.75000 0.80199 0.46295 1.00000
  O7 O 0.25000 0.77773 0.55190 1.00000
  O8 O 0.75000 0.22227 0.44810 1.00000
  O9 O 0.25000 0.03265 0.08296 1.00000
  O10 O 0.75000 0.96735 0.91704 1.00000
  F1 F 0.50289 0.31979 0.85543 1.00000
  F2 F 0.49711 0.68021 0.14457 1.00000
  F3 F 0.00289 0.68021 0.14457 1.00000
  F4 F 0.99711 0.31979 0.85543 1.00000
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