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K5Ba2Ga(PO4)4

Alexandria ALEX

Alex-ID: agm010907367 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
K5Ba2Ga(PO4)4
Alex-ID
agm010907367
Elements
5
Sites
56
Space group
Cc (#9)
Crystal system
monoclinic
Volume
929.42
ų
Cell a
9.7666
Å
Cell b
9.7666
Å
Cell c
11.3328
Å
α angle
72.81
°
β angle
72.81
°
γ angle
102.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Ba2Ga(PO4)4
K
10.00 · 17.9%
Ba
4.00 · 7.1%
Ga
2.00 · 3.6%
P
8.00 · 14.3%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-2.8279
eV/atom
Corrected total energy
-385.0768
eV
Raw total energy
-362.6035
eV

Electronic Structure

Indirect band gap
4.0097
eV
Direct band gap
4.0097
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1515
μB

Additional Information

Prototype ID

AB2C4D5E16_6_spg9

Decomposition

KBaPO4 K3Ga(PO4)2

Computed at

2024-10-16 01:58:00.312612

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: agm010907367).

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 agm010907367
data_agm010907367
_cell_length_a     9.76660
_cell_length_b     9.76660
_cell_length_c     11.33283
_cell_angle_alpha  72.80526
_cell_angle_beta   72.80526
_cell_angle_gamma  102.62645
_cell_volume       929.42419
_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 0.57351 0.31297 0.57543 1.00000
  K2 K 0.77637 0.72616 0.39005 1.00000
  K3 K 0.31297 0.57351 0.07543 1.00000
  K4 K 0.91118 0.25028 0.71185 1.00000
  K5 K 0.79743 0.07189 0.50825 1.00000
  K6 K 0.07189 0.79743 0.00825 1.00000
  K7 K 0.28634 0.24456 0.37847 1.00000
  K8 K 0.72616 0.77637 0.89005 1.00000
  K9 K 0.24456 0.28634 0.87847 1.00000
  K10 K 0.25028 0.91118 0.21185 1.00000
  Ba1 Ba 0.01269 0.77976 0.59046 1.00000
  Ba2 Ba 0.77976 0.01269 0.09046 1.00000
  Ba3 Ba 0.57380 0.33880 0.01376 1.00000
  Ba4 Ba 0.33880 0.57380 0.51376 1.00000
  Ga1 Ga 0.40836 0.92400 0.66892 1.00000
  Ga2 Ga 0.92400 0.40836 0.16892 1.00000
  P1 P 0.47552 0.96557 0.37856 1.00000
  P2 P 0.01985 0.50130 0.38394 1.00000
  P3 P 0.06145 0.13525 0.21469 1.00000
  P4 P 0.54690 0.65063 0.71098 1.00000
  P5 P 0.65063 0.54690 0.21097 1.00000
  P6 P 0.96557 0.47552 0.87856 1.00000
  P7 P 0.13525 0.06145 0.71469 1.00000
  P8 P 0.50130 0.01985 0.88394 1.00000
  O1 O 0.46940 0.16693 0.88738 1.00000
  O2 O 0.20945 0.92599 0.73010 1.00000
  O3 O 0.26148 0.21824 0.64407 1.00000
  O4 O 0.58266 0.87210 0.35544 1.00000
  O5 O 0.16693 0.46940 0.38738 1.00000
  O6 O 0.02705 0.53587 0.23245 1.00000
  O7 O 0.56447 0.50634 0.36108 1.00000
  O8 O 0.04070 0.50265 0.98150 1.00000
  O9 O 0.50436 0.09102 0.24462 1.00000
  O10 O 0.53980 0.52655 0.13955 1.00000
  O11 O 0.64969 0.01789 0.90723 1.00000
  O12 O 0.70961 0.76907 0.64214 1.00000
  O13 O 0.21824 0.26148 0.14407 1.00000
  O14 O 0.73277 0.42249 0.19677 1.00000
  O15 O 0.03823 0.03686 0.63153 1.00000
  O16 O 0.50634 0.56447 0.86108 1.00000
  O17 O 0.03686 0.03823 0.13153 1.00000
  O18 O 0.76907 0.70961 0.14214 1.00000
  O19 O 0.50265 0.04070 0.48150 1.00000
  O20 O 0.30769 0.85629 0.44474 1.00000
  O21 O 0.03672 0.03032 0.35664 1.00000
  O22 O 0.87210 0.58266 0.85544 1.00000
  O23 O 0.85629 0.30769 0.94474 1.00000
  O24 O 0.01789 0.64969 0.40723 1.00000
  O25 O 0.92599 0.20945 0.23010 1.00000
  O26 O 0.42249 0.73277 0.69677 1.00000
  O27 O 0.36607 0.87485 0.98065 1.00000
  O28 O 0.03032 0.03672 0.85664 1.00000
  O29 O 0.87485 0.36607 0.48065 1.00000
  O30 O 0.09102 0.50436 0.74462 1.00000
  O31 O 0.53587 0.02705 0.73245 1.00000
  O32 O 0.52655 0.53980 0.63955 1.00000
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