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Ba2GdCu3SO6

Alexandria ALEX

Alex-ID: agm005229002 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ba2GdCu3SO6
Alex-ID
agm005229002
Elements
5
Sites
13
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
197.00
ų
Cell a
3.8304
Å
Cell b
4.1670
Å
Cell c
12.3421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2GdCu3SO6
Ba
2.00 · 15.4%
Gd
1.00 · 7.7%
Cu
3.00 · 23.1%
S
1.00 · 7.7%
O
6.00 · 46.2%

Energy & Stability

Energy above hull
0.3775
eV/atom
Formation energy
-1.9951
eV/atom
Corrected total energy
-90.2194
eV
Raw total energy
-85.3422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
4.6083
Total magnetisation
6.8345
μB

Additional Information

Prototype ID

ABC2D3E6_1_spg47

Decomposition

BaS BaSO4 BaO BaGd2O4 Cu

Computed at

2023-05-06 14:04:38.816896

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: agm005229002).

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 agm005229002
data_agm005229002
_cell_length_a     3.83039
_cell_length_b     4.16704
_cell_length_c     12.34206
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.99641
_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 0.20226 1.00000
  Ba2 Ba 0.50000 0.50000 0.79774 1.00000
  Gd1 Gd 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.36733 1.00000
  Cu2 Cu 0.00000 0.00000 0.63267 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.00000 0.38521 1.00000
  O2 O 0.50000 0.00000 0.61479 1.00000
  O3 O 0.00000 0.50000 0.37875 1.00000
  O4 O 0.00000 0.50000 0.62125 1.00000
  O5 O 0.00000 0.00000 0.15513 1.00000
  O6 O 0.00000 0.00000 0.84487 1.00000
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