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K2Ba2In2PO4F9

Alexandria ALEX

Alex-ID: agm010249236 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2Ba2In2PO4F9
Alex-ID
agm010249236
Elements
6
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,349.45
ų
Cell a
11.5662
Å
Cell b
5.9046
Å
Cell c
20.5613
Å
α angle
73.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ba2In2PO4F9
K
8.00 · 10.0%
Ba
8.00 · 10.0%
In
8.00 · 10.0%
P
4.00 · 5.0%
O
16.00 · 20.0%
F
36.00 · 45.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.2189
eV/atom
Corrected total energy
-455.9759
eV
Raw total energy
-444.7392
eV

Electronic Structure

Indirect band gap
4.0000
eV
Direct band gap
4.0000
eV
DOS at Fermi level
0.0000
Total magnetisation
0.5178
μB

Additional Information

Prototype ID

AB2C2D2E4F9_0_spg14

Decomposition

K2Ba2In2PO4F9

Computed at

2024-09-03 05:28:02.224887

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: agm010249236).

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 agm010249236
data_agm010249236
_cell_length_a     11.56625
_cell_length_b     5.90460
_cell_length_c     20.56129
_cell_angle_alpha  73.94579
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1349.44938
_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 0.78382 0.00610 0.01800 1.00000
  K2 K 0.24877 0.64251 0.86444 1.00000
  K3 K 0.75123 0.35749 0.13556 1.00000
  K4 K 0.21618 0.99390 0.98200 1.00000
  K5 K 0.25123 0.64251 0.36444 1.00000
  K6 K 0.28382 0.99390 0.48200 1.00000
  K7 K 0.71618 0.00610 0.51800 1.00000
  K8 K 0.74877 0.35749 0.63556 1.00000
  Ba1 Ba 0.03728 0.82946 0.16985 1.00000
  Ba2 Ba 0.96272 0.17054 0.83015 1.00000
  Ba3 Ba 0.53728 0.17054 0.33015 1.00000
  Ba4 Ba 0.96441 0.14747 0.35486 1.00000
  Ba5 Ba 0.53559 0.14747 0.85486 1.00000
  Ba6 Ba 0.46441 0.85253 0.14514 1.00000
  Ba7 Ba 0.03559 0.85253 0.64514 1.00000
  Ba8 Ba 0.46272 0.82946 0.66985 1.00000
  In1 In 0.25172 0.28436 0.74823 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.24828 0.28436 0.24823 1.00000
  In4 In 0.50000 0.50000 0.50000 1.00000
  In5 In 0.75172 0.71564 0.75177 1.00000
  In6 In 0.74828 0.71564 0.25177 1.00000
  In7 In 0.50000 0.50000 0.00000 1.00000
  In8 In 0.00000 0.50000 0.50000 1.00000
  P1 P 0.74963 0.63016 0.91168 1.00000
  P2 P 0.75037 0.63016 0.41168 1.00000
  P3 P 0.24963 0.36984 0.58832 1.00000
  P4 P 0.25037 0.36984 0.08832 1.00000
  O1 O 0.19345 0.45195 0.14781 1.00000
  O2 O 0.31725 0.48212 0.52166 1.00000
  O3 O 0.69345 0.54805 0.35219 1.00000
  O4 O 0.81725 0.51788 0.97834 1.00000
  O5 O 0.74827 0.90127 0.89508 1.00000
  O6 O 0.87496 0.52174 0.42023 1.00000
  O7 O 0.62504 0.52174 0.92023 1.00000
  O8 O 0.75173 0.90127 0.39508 1.00000
  O9 O 0.68275 0.51788 0.47834 1.00000
  O10 O 0.24827 0.09873 0.60492 1.00000
  O11 O 0.25173 0.09873 0.10492 1.00000
  O12 O 0.18275 0.48212 0.02166 1.00000
  O13 O 0.12504 0.47826 0.57977 1.00000
  O14 O 0.30655 0.45195 0.64781 1.00000
  O15 O 0.80655 0.54805 0.85219 1.00000
  O16 O 0.37496 0.47826 0.07977 1.00000
  F1 F 0.29566 0.16261 0.35164 1.00000
  F2 F 0.45606 0.76304 0.40986 1.00000
  F3 F 0.63063 0.45003 0.74761 1.00000
  F4 F 0.79566 0.83739 0.14836 1.00000
  F5 F 0.13063 0.54997 0.75239 1.00000
  F6 F 0.62912 0.99595 0.23158 1.00000
  F7 F 0.87088 0.99595 0.73158 1.00000
  F8 F 0.61444 0.52047 0.22008 1.00000
  F9 F 0.88556 0.52047 0.72008 1.00000
  F10 F 0.54394 0.23696 0.59014 1.00000
  F11 F 0.11444 0.47953 0.27992 1.00000
  F12 F 0.04394 0.76304 0.90986 1.00000
  F13 F 0.58612 0.20157 0.06396 1.00000
  F14 F 0.20434 0.16261 0.85164 1.00000
  F15 F 0.60986 0.92186 0.76475 1.00000
  F16 F 0.98394 0.75757 0.05292 1.00000
  F17 F 0.91388 0.20157 0.56396 1.00000
  F18 F 0.70434 0.83739 0.64836 1.00000
  F19 F 0.08612 0.79843 0.43604 1.00000
  F20 F 0.39014 0.07814 0.23525 1.00000
  F21 F 0.12912 0.00405 0.26842 1.00000
  F22 F 0.48394 0.24243 0.44708 1.00000
  F23 F 0.40715 0.28867 0.94973 1.00000
  F24 F 0.59285 0.71133 0.05027 1.00000
  F25 F 0.10986 0.07814 0.73525 1.00000
  F26 F 0.51606 0.75757 0.55292 1.00000
  F27 F 0.38556 0.47953 0.77992 1.00000
  F28 F 0.41388 0.79843 0.93604 1.00000
  F29 F 0.89014 0.92186 0.26475 1.00000
  F30 F 0.37088 0.00405 0.76842 1.00000
  F31 F 0.86937 0.45003 0.24761 1.00000
  F32 F 0.95606 0.23696 0.09014 1.00000
  F33 F 0.01606 0.24243 0.94708 1.00000
  F34 F 0.09285 0.28867 0.44973 1.00000
  F35 F 0.90715 0.71133 0.55027 1.00000
  F36 F 0.36937 0.54997 0.25239 1.00000
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