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K2Ba2U(S2O)2

Alexandria ALEX

Alex-ID: agm010700124 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
K2Ba2U(S2O)2
Alex-ID
agm010700124
Elements
5
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
290.06
ų
Cell a
6.5342
Å
Cell b
7.2551
Å
Cell c
7.3761
Å
α angle
80.61
°
β angle
113.45
°
γ angle
115.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ba2U(S2O)2
K
2.00 · 18.2%
Ba
2.00 · 18.2%
U
1.00 · 9.1%
S
4.00 · 36.4%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4542
eV/atom
Corrected total energy
-70.7604
eV
Raw total energy
-66.7020
eV

Electronic Structure

Indirect band gap
1.3778
eV
Direct band gap
1.3778
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E4_30_spg2

Decomposition

K2Ba2U(S2O)2

Computed at

2024-07-29 23:07:35.993774

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: agm010700124).

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 agm010700124
data_agm010700124
_cell_length_a     6.53425
_cell_length_b     7.25515
_cell_length_c     7.37610
_cell_angle_alpha  80.61344
_cell_angle_beta   113.45188
_cell_angle_gamma  115.28231
_cell_volume       290.05579
_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 0.18647 0.79465 0.61578 1.00000
  K2 K 0.81353 0.20535 0.38422 1.00000
  Ba1 Ba 0.57735 0.34064 0.80805 1.00000
  Ba2 Ba 0.42265 0.65936 0.19195 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  S1 S 0.09570 0.36460 0.82316 1.00000
  S2 S 0.90430 0.63540 0.17684 1.00000
  S3 S 0.70273 0.79780 0.64927 1.00000
  S4 S 0.29727 0.20220 0.35073 1.00000
  O1 O 0.26745 0.98395 0.96987 1.00000
  O2 O 0.73255 0.01605 0.03013 1.00000
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