Navigation

HEAS Data Platform · Materials Science Database

K3BaPCO7

Alexandria ALEX

Alex-ID: agm010983181 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
K3BaPCO7
Alex-ID
agm010983181
Elements
5
Sites
26
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
518.36
ų
Cell a
5.5548
Å
Cell b
7.9427
Å
Cell c
11.7963
Å
α angle
84.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3BaPCO7
K
6.00 · 23.1%
Ba
2.00 · 7.7%
P
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-2.5894
eV/atom
Corrected total energy
-176.4662
eV
Raw total energy
-166.6341
eV

Electronic Structure

Indirect band gap
3.6223
eV
Direct band gap
3.6271
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0747
μB

Additional Information

Prototype ID

ABCD3E7_29_spg4

Decomposition

KBaPO4 K2CO3

Computed at

2024-08-25 00:06:16.075279

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: agm010983181).

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 agm010983181
data_agm010983181
_cell_length_a     5.55484
_cell_length_b     7.94274
_cell_length_c     11.79628
_cell_angle_alpha  84.85700
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       518.36366
_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 0.49391 0.12764 0.38577 1.00000
  K2 K 0.99391 0.87236 0.61423 1.00000
  K3 K 0.02290 0.46270 0.38502 1.00000
  K4 K 0.52290 0.53730 0.61498 1.00000
  K5 K 0.51153 0.06062 0.09890 1.00000
  K6 K 0.01153 0.93938 0.90110 1.00000
  Ba1 Ba 0.00677 0.44693 0.85947 1.00000
  Ba2 Ba 0.50677 0.55307 0.14053 1.00000
  P1 P 0.00544 0.30401 0.14142 1.00000
  P2 P 0.50544 0.69599 0.85858 1.00000
  C1 C 0.55417 0.73326 0.37387 1.00000
  C2 C 0.05417 0.26674 0.62613 1.00000
  O1 O 0.50479 0.50390 0.90894 1.00000
  O2 O 0.00479 0.49610 0.09106 1.00000
  O3 O 0.12639 0.19527 0.53756 1.00000
  O4 O 0.62639 0.80473 0.46244 1.00000
  O5 O 0.23856 0.27533 0.21302 1.00000
  O6 O 0.73856 0.72467 0.78698 1.00000
  O7 O 0.77911 0.27590 0.21776 1.00000
  O8 O 0.27911 0.72410 0.78224 1.00000
  O9 O 0.00949 0.17845 0.72252 1.00000
  O10 O 0.50949 0.82155 0.27748 1.00000
  O11 O 0.00072 0.18957 0.04043 1.00000
  O12 O 0.50072 0.81043 0.95957 1.00000
  O13 O 0.02454 0.43236 0.61980 1.00000
  O14 O 0.52454 0.56764 0.38020 1.00000
Get direct link