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KBa3YAs3O12F

Alexandria ALEX

Alex-ID: agm010366273 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
KBa3YAs3O12F
Alex-ID
agm010366273
Elements
6
Sites
42
Space group
P-3 (#147)
Crystal system
trigonal
Volume
719.77
ų
Cell a
10.3477
Å
Cell b
10.3477
Å
Cell c
7.7619
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa3YAs3O12F
K
2.00 · 4.8%
Ba
6.00 · 14.3%
Y
2.00 · 4.8%
As
6.00 · 14.3%
O
24.00 · 57.1%
F
2.00 · 4.8%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-2.7699
eV/atom
Corrected total energy
-292.7374
eV
Raw total energy
-275.8824
eV

Electronic Structure

Indirect band gap
3.9795
eV
Direct band gap
4.0039
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E3F12_1_spg147

Decomposition

YAsO4 K3Y(AsO4)2 Ba5As3O12F K2YF5

Computed at

2024-07-22 21:00:06.934886

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: agm010366273).

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 agm010366273
data_agm010366273
_cell_length_a     10.34774
_cell_length_b     10.34774
_cell_length_c     7.76192
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       719.76502
_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 0.66667 0.33333 0.98161 1.00000
  K2 K 0.33333 0.66667 0.01839 1.00000
  Ba1 Ba 0.98572 0.24198 0.76126 1.00000
  Ba2 Ba 0.25627 0.01428 0.76126 1.00000
  Ba3 Ba 0.75802 0.74373 0.76126 1.00000
  Ba4 Ba 0.01428 0.75802 0.23874 1.00000
  Ba5 Ba 0.74373 0.98572 0.23874 1.00000
  Ba6 Ba 0.24198 0.25627 0.23874 1.00000
  Y1 Y 0.66667 0.33333 0.48260 1.00000
  Y2 Y 0.33333 0.66667 0.51740 1.00000
  As1 As 0.97094 0.37993 0.28097 1.00000
  As2 As 0.40899 0.02906 0.28097 1.00000
  As3 As 0.62007 0.59101 0.28097 1.00000
  As4 As 0.02906 0.62007 0.71903 1.00000
  As5 As 0.59101 0.97094 0.71903 1.00000
  As6 As 0.37993 0.40899 0.71903 1.00000
  O1 O 0.15237 0.52198 0.30940 1.00000
  O2 O 0.36960 0.84763 0.30940 1.00000
  O3 O 0.47802 0.63040 0.30940 1.00000
  O4 O 0.84763 0.47802 0.69060 1.00000
  O5 O 0.63040 0.15237 0.69060 1.00000
  O6 O 0.52198 0.36960 0.69060 1.00000
  O7 O 0.85530 0.45545 0.26365 1.00000
  O8 O 0.60014 0.14470 0.26365 1.00000
  O9 O 0.54455 0.39986 0.26365 1.00000
  O10 O 0.14470 0.54455 0.73635 1.00000
  O11 O 0.39986 0.85530 0.73635 1.00000
  O12 O 0.45545 0.60014 0.73635 1.00000
  O13 O 0.96695 0.27862 0.10321 1.00000
  O14 O 0.31167 0.03305 0.10321 1.00000
  O15 O 0.72138 0.68833 0.10321 1.00000
  O16 O 0.03305 0.72138 0.89679 1.00000
  O17 O 0.68833 0.96695 0.89679 1.00000
  O18 O 0.27862 0.31167 0.89679 1.00000
  O19 O 0.89233 0.25477 0.44754 1.00000
  O20 O 0.36245 0.10767 0.44754 1.00000
  O21 O 0.74523 0.63755 0.44754 1.00000
  O22 O 0.10767 0.74523 0.55246 1.00000
  O23 O 0.63755 0.89233 0.55246 1.00000
  O24 O 0.25477 0.36245 0.55246 1.00000
  F1 F 0.00000 0.00000 0.73962 1.00000
  F2 F 0.00000 0.00000 0.26038 1.00000
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