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K5NaS4(BrO6)2

Alexandria ALEX

Alex-ID: agm010899597 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula
K5NaS4(BrO6)2
Alex-ID
agm010899597
Elements
5
Sites
48
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
938.48
ų
Cell a
8.8297
Å
Cell b
8.8297
Å
Cell c
12.0374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5NaS4(BrO6)2
K
10.00 · 20.8%
Na
2.00 · 4.2%
S
8.00 · 16.7%
Br
4.00 · 8.3%
O
24.00 · 50.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-2.1106
eV/atom
Corrected total energy
-273.6774
eV
Raw total energy
-251.5147
eV

Electronic Structure

Indirect band gap
4.9743
eV
Direct band gap
5.0118
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0072
μB

Additional Information

Prototype ID

AB2C4D5E12_2_spg128

Decomposition

K3Na(SO4)2 KS6Br K2S2O7 Na2SO4 KBr

Computed at

2024-12-22 16:52:58

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: agm010899597).

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 agm010899597
data_agm010899597
_cell_length_a     8.82972
_cell_length_b     8.82972
_cell_length_c     12.03739
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       938.48255
_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 0.00000 0.00000 0.50000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.81415 0.68585 0.25000 1.00000
  K4 K 0.18585 0.31415 0.25000 1.00000
  K5 K 0.68585 0.18585 0.75000 1.00000
  K6 K 0.31415 0.81415 0.75000 1.00000
  K7 K 0.68585 0.18585 0.25000 1.00000
  K8 K 0.31415 0.81415 0.25000 1.00000
  K9 K 0.18585 0.31415 0.75000 1.00000
  K10 K 0.81415 0.68585 0.75000 1.00000
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  S1 S 0.57539 0.90106 0.50000 1.00000
  S2 S 0.42461 0.09894 0.50000 1.00000
  S3 S 0.92461 0.40106 0.00000 1.00000
  S4 S 0.07539 0.59894 0.00000 1.00000
  S5 S 0.90106 0.42461 0.50000 1.00000
  S6 S 0.09894 0.57539 0.50000 1.00000
  S7 S 0.40106 0.07539 0.00000 1.00000
  S8 S 0.59894 0.92461 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.26355 1.00000
  Br2 Br 0.00000 0.00000 0.76355 1.00000
  Br3 Br 0.50000 0.50000 0.73645 1.00000
  Br4 Br 0.00000 0.00000 0.23645 1.00000
  O1 O 0.77234 0.53005 0.50000 1.00000
  O2 O 0.22766 0.46995 0.50000 1.00000
  O3 O 0.72766 0.03005 0.00000 1.00000
  O4 O 0.27234 0.96995 0.00000 1.00000
  O5 O 0.53005 0.22766 0.50000 1.00000
  O6 O 0.46995 0.77234 0.50000 1.00000
  O7 O 0.03005 0.27234 0.00000 1.00000
  O8 O 0.96995 0.72766 0.00000 1.00000
  O9 O 0.08361 0.66572 0.39759 1.00000
  O10 O 0.91639 0.33428 0.39759 1.00000
  O11 O 0.41639 0.16572 0.89759 1.00000
  O12 O 0.58361 0.83428 0.89759 1.00000
  O13 O 0.66572 0.91639 0.39759 1.00000
  O14 O 0.33428 0.08361 0.39759 1.00000
  O15 O 0.16572 0.58361 0.89759 1.00000
  O16 O 0.83428 0.41639 0.89759 1.00000
  O17 O 0.91639 0.33428 0.60241 1.00000
  O18 O 0.08361 0.66572 0.60241 1.00000
  O19 O 0.58361 0.83428 0.10241 1.00000
  O20 O 0.41639 0.16572 0.10241 1.00000
  O21 O 0.33428 0.08361 0.60241 1.00000
  O22 O 0.66572 0.91639 0.60241 1.00000
  O23 O 0.83428 0.41639 0.10241 1.00000
  O24 O 0.16572 0.58361 0.10241 1.00000
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