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K2Ba(PO3)4

Alexandria ALEX

Alex-ID: agm020158985 · Space group: I-4 (#82)

Basic Information

Formula
K2Ba(PO3)4
Alex-ID
agm020158985
Elements
4
Sites
19
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
318.46
ų
Cell a
7.6496
Å
Cell b
7.6496
Å
Cell c
7.6496
Å
α angle
119.59
°
β angle
119.59
°
γ angle
90.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ba(PO3)4
K
2.00 · 10.5%
Ba
1.00 · 5.3%
P
4.00 · 21.1%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-2.8309
eV/atom
Corrected total energy
-139.0523
eV
Raw total energy
-130.6248
eV

Electronic Structure

Indirect band gap
5.4397
eV
Direct band gap
5.4397
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D12_12_spg5

Decomposition

K4Ba(PO3)6 KBa(PO3)3

Computed at

2025-01-26 21:42:03

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: agm020158985).

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 agm020158985
data_agm020158985
_cell_length_a     7.64956
_cell_length_b     7.64956
_cell_length_c     7.64956
_cell_angle_alpha  119.58823
_cell_angle_beta   119.58823
_cell_angle_gamma  90.71469
_cell_volume       318.45864
_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 0.32579 0.32579 0.00000 1.00000
  K2 K 0.67421 0.67421 0.00000 1.00000
  Ba1 Ba 0.25000 0.75000 0.50000 1.00000
  P1 P 0.81580 0.87293 0.62579 1.00000
  P2 P 0.24714 0.19001 0.37421 1.00000
  P3 P 0.12707 0.75286 0.94287 1.00000
  P4 P 0.80999 0.18420 0.05713 1.00000
  O1 O 0.89208 0.74487 0.75399 1.00000
  O2 O 0.99088 0.13809 0.24601 1.00000
  O3 O 0.25513 0.00912 0.14722 1.00000
  O4 O 0.86191 0.10792 0.85278 1.00000
  O5 O 0.58174 0.75800 0.42816 1.00000
  O6 O 0.32984 0.15358 0.57184 1.00000
  O7 O 0.24200 0.67016 0.82374 1.00000
  O8 O 0.84642 0.41826 0.17626 1.00000
  O9 O 0.96475 0.91653 0.56685 1.00000
  O10 O 0.34968 0.39790 0.43315 1.00000
  O11 O 0.08347 0.65032 0.04822 1.00000
  O12 O 0.60210 0.03525 0.95178 1.00000
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