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HEAS Data Platform · Materials Science Database

K3BaPCO7

Alexandria ALEX

Alex-ID: agm003233530 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
K3BaPCO7
Alex-ID
agm003233530
Elements
5
Sites
26
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
456.93
ų
Cell a
7.7909
Å
Cell b
5.7669
Å
Cell c
10.1704
Å
α angle
89.45
°
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
0.0177
eV/atom
Formation energy
-2.6010
eV/atom
Corrected total energy
-176.7658
eV
Raw total energy
-166.9338
eV

Electronic Structure

Indirect band gap
3.8172
eV
Direct band gap
3.8172
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1706
μB

Additional Information

Prototype ID

ABCD3E7_18_spg11

Decomposition

KBaPO4 K2CO3

Computed at

2021-12-11 23:37:35.413197

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: agm003233530).

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 agm003233530
data_agm003233530
_cell_length_a     7.79092
_cell_length_b     5.76688
_cell_length_c     10.17044
_cell_angle_alpha  89.44522
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       456.92940
_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 0.75411 0.90970 1.00000
  K2 K 0.99711 0.25229 0.75881 1.00000
  K3 K 0.50289 0.25229 0.75881 1.00000
  K4 K 0.49711 0.74771 0.24119 1.00000
  K5 K 0.00289 0.74771 0.24119 1.00000
  K6 K 0.75000 0.24589 0.09030 1.00000
  Ba1 Ba 0.75000 0.77554 0.59882 1.00000
  Ba2 Ba 0.25000 0.22446 0.40118 1.00000
  P1 P 0.25000 0.71635 0.59197 1.00000
  P2 P 0.75000 0.28365 0.40803 1.00000
  C1 C 0.75000 0.75377 0.92557 1.00000
  C2 C 0.25000 0.24623 0.07443 1.00000
  O1 O 0.25000 0.25993 0.94671 1.00000
  O2 O 0.75000 0.95618 0.86701 1.00000
  O3 O 0.75000 0.56484 0.85548 1.00000
  O4 O 0.08749 0.83355 0.65177 1.00000
  O5 O 0.41251 0.83355 0.65177 1.00000
  O6 O 0.25000 0.45224 0.62692 1.00000
  O7 O 0.75000 0.25864 0.56198 1.00000
  O8 O 0.25000 0.74136 0.43802 1.00000
  O9 O 0.75000 0.54776 0.37308 1.00000
  O10 O 0.58749 0.16645 0.34823 1.00000
  O11 O 0.91251 0.16645 0.34823 1.00000
  O12 O 0.25000 0.43516 0.14452 1.00000
  O13 O 0.25000 0.04382 0.13299 1.00000
  O14 O 0.75000 0.74007 0.05329 1.00000
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