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KBaY2CuS5

Alexandria ALEX

Alex-ID: agm010884433 · Space group: Cmcm (#63)

Basic Information

Formula
KBaY2CuS5
Alex-ID
agm010884433
Elements
5
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
514.73
ų
Cell a
7.5799
Å
Cell b
7.5799
Å
Cell c
17.4474
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaY2CuS5
K
2.00 · 10.0%
Ba
2.00 · 10.0%
Y
4.00 · 20.0%
Cu
2.00 · 10.0%
S
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-2.0802
eV/atom
Corrected total energy
-123.0995
eV
Raw total energy
-116.4649
eV

Electronic Structure

Indirect band gap
1.1530
eV
Direct band gap
1.1911
eV
DOS at Fermi level
-0.0073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E5_17_spg63

Decomposition

KYS2 BaYCuS3

Computed at

2024-04-10 23:36:30.314450

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: agm010884433).

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 agm010884433
data_agm010884433
_cell_length_a     7.57993
_cell_length_b     7.57993
_cell_length_c     17.44742
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.10436
_cell_volume       514.73304
_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 0.51782 0.48218 0.75000 1.00000
  K2 K 0.48218 0.51782 0.25000 1.00000
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.73198 0.26802 0.10544 1.00000
  Y2 Y 0.26802 0.73198 0.89456 1.00000
  Y3 Y 0.26802 0.73198 0.60544 1.00000
  Y4 Y 0.73198 0.26802 0.39456 1.00000
  Cu1 Cu 0.78533 0.21467 0.75000 1.00000
  Cu2 Cu 0.21467 0.78533 0.25000 1.00000
  S1 S 0.65455 0.34545 0.54682 1.00000
  S2 S 0.34545 0.65455 0.45318 1.00000
  S3 S 0.34545 0.65455 0.04682 1.00000
  S4 S 0.65455 0.34545 0.95318 1.00000
  S5 S 0.88394 0.11606 0.64508 1.00000
  S6 S 0.11606 0.88394 0.35492 1.00000
  S7 S 0.11606 0.88394 0.14508 1.00000
  S8 S 0.88394 0.11606 0.85492 1.00000
  S9 S 0.19521 0.80479 0.75000 1.00000
  S10 S 0.80479 0.19521 0.25000 1.00000
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