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K9TaAs4BrO16

Alexandria ALEX

Alex-ID: agm010820428 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
K9TaAs4BrO16
Alex-ID
agm010820428
Elements
5
Sites
31
Space group
P1 (#1)
Crystal system
triclinic
Volume
587.01
ų
Cell a
6.1001
Å
Cell b
10.0988
Å
Cell c
10.1014
Å
α angle
109.37
°
β angle
90.32
°
γ angle
90.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K9TaAs4BrO16
K
9.00 · 29.0%
Ta
1.00 · 3.2%
As
4.00 · 12.9%
Br
1.00 · 3.2%
O
16.00 · 51.6%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-2.1279
eV/atom
Corrected total energy
-187.3393
eV
Raw total energy
-176.1026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3229
eV
DOS at Fermi level
1.3175
Total magnetisation
0.4960
μB

Additional Information

Prototype ID

ABC4D9E16_0_spg1

Decomposition

KTaO3 K4As2O7 KAs4BrO6 KBr

Computed at

2024-10-31 08:56:59.238477

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: agm010820428).

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 agm010820428
data_agm010820428
_cell_length_a     6.10012
_cell_length_b     10.09876
_cell_length_c     10.10138
_cell_angle_alpha  109.36728
_cell_angle_beta   90.32409
_cell_angle_gamma  90.59799
_cell_volume       587.00858
_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 0.52747 0.61781 0.39497 1.00000
  K2 K 0.46322 0.96823 0.43122 1.00000
  K3 K 0.46267 0.56886 0.02269 1.00000
  K4 K 0.00550 0.85158 0.60724 1.00000
  K5 K 0.44998 0.37366 0.60844 1.00000
  K6 K 0.95124 0.14966 0.38631 1.00000
  K7 K 0.96474 0.59508 0.81684 1.00000
  K8 K 0.00830 0.38870 0.12235 1.00000
  K9 K 0.50953 0.13891 0.83265 1.00000
  Ta1 Ta 0.00226 0.99523 0.98822 1.00000
  As1 As 0.50482 0.20639 0.17935 1.00000
  As2 As 0.99783 0.77761 0.21451 1.00000
  As3 As 0.49622 0.80977 0.80500 1.00000
  As4 As 0.03057 0.22337 0.75437 1.00000
  Br1 Br 0.01257 0.49547 0.47088 1.00000
  O1 O 0.84203 0.84926 0.35993 1.00000
  O2 O 0.74868 0.12561 0.09971 1.00000
  O3 O 0.49303 0.19232 0.34197 1.00000
  O4 O 0.02358 0.91833 0.14278 1.00000
  O5 O 0.19578 0.86307 0.86313 1.00000
  O6 O 0.79304 0.86203 0.87522 1.00000
  O7 O 0.25841 0.74294 0.25530 1.00000
  O8 O 0.88222 0.63529 0.09091 1.00000
  O9 O 0.49349 0.63272 0.78184 1.00000
  O10 O 0.50674 0.83873 0.64462 1.00000
  O11 O 0.78110 0.26608 0.70445 1.00000
  O12 O 0.18088 0.12388 0.61481 1.00000
  O13 O 0.18400 0.36415 0.85420 1.00000
  O14 O 0.26999 0.12765 0.08060 1.00000
  O15 O 0.97720 0.11708 0.86085 1.00000
  O16 O 0.51589 0.37154 0.16964 1.00000
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