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HEAS Data Platform · Materials Science Database

Ba3Sc2Cu2S2O5

Alexandria ALEX

Alex-ID: agm010128708 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba3Sc2Cu2S2O5
Alex-ID
agm010128708
Elements
5
Sites
14
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
239.36
ų
Cell a
14.0972
Å
Cell b
14.0972
Å
Cell c
14.0972
Å
α angle
163.00
°
β angle
163.00
°
γ angle
24.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Sc2Cu2S2O5
Ba
3.00 · 21.4%
Sc
2.00 · 14.3%
Cu
2.00 · 14.3%
S
2.00 · 14.3%
O
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-2.7084
eV/atom
Corrected total energy
-97.7146
eV
Raw total energy
-92.8762
eV

Electronic Structure

Indirect band gap
1.8956
eV
Direct band gap
1.8956
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D3E5_0_spg139

Decomposition

BaSc2O4 BaS BaSO4 Cu

Computed at

2024-05-27 22:27:10.725790

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: agm010128708).

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 agm010128708
data_agm010128708
_cell_length_a     14.09718
_cell_length_b     14.09718
_cell_length_c     14.09718
_cell_angle_alpha  163.00216
_cell_angle_beta   163.00216
_cell_angle_gamma  24.12841
_cell_volume       239.36011
_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
  Ba1 Ba 0.50000 0.50000 0.00000 1.00000
  Ba2 Ba 0.35339 0.35339 0.00000 1.00000
  Ba3 Ba 0.64661 0.64661 0.00000 1.00000
  Sc1 Sc 0.07255 0.07255 0.00000 1.00000
  Sc2 Sc 0.92745 0.92745 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  S1 S 0.20324 0.20324 0.00000 1.00000
  S2 S 0.79676 0.79676 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.08327 0.58327 0.50000 1.00000
  O3 O 0.58327 0.08327 0.50000 1.00000
  O4 O 0.41673 0.91673 0.50000 1.00000
  O5 O 0.91673 0.41673 0.50000 1.00000
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