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Ba2CdGe2S6O

Alexandria ALEX

Alex-ID: agm011136680 · Space group: P-42_1m (#113)

Alexandria Database API

Basic Information

Formula
Ba2CdGe2S6O
Alex-ID
agm011136680
Elements
5
Sites
24
Space group
P-42_1m (#113)
Crystal system
tetragonal
Volume
652.12
ų
Cell a
10.0037
Å
Cell b
10.0037
Å
Cell c
6.5164
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CdGe2S6O
Ba
4.00 · 16.7%
Cd
2.00 · 8.3%
Ge
4.00 · 16.7%
S
12.00 · 50.0%
O
2.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6356
eV/atom
Corrected total energy
-126.7087
eV
Raw total energy
-117.3426
eV

Electronic Structure

Indirect band gap
2.1119
eV
Direct band gap
2.1660
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E6_12_spg113

Decomposition

Ba2CdGe2S6O

Computed at

2024-08-04 14:15:41.318673

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: agm011136680).

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 agm011136680
data_agm011136680
_cell_length_a     10.00370
_cell_length_b     10.00370
_cell_length_c     6.51640
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       652.12257
_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 0.84079 0.65921 0.51078 1.00000
  Ba2 Ba 0.34079 0.84079 0.48922 1.00000
  Ba3 Ba 0.65921 0.15921 0.48922 1.00000
  Ba4 Ba 0.15921 0.34079 0.51078 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.62190 0.87810 0.92303 1.00000
  Ge2 Ge 0.37810 0.12190 0.92303 1.00000
  Ge3 Ge 0.12190 0.62190 0.07697 1.00000
  Ge4 Ge 0.87810 0.37810 0.07697 1.00000
  S1 S 0.93811 0.19052 0.24255 1.00000
  S2 S 0.06189 0.80948 0.24255 1.00000
  S3 S 0.19052 0.06189 0.75745 1.00000
  S4 S 0.80948 0.93811 0.75745 1.00000
  S5 S 0.69052 0.43811 0.24255 1.00000
  S6 S 0.56189 0.69052 0.75745 1.00000
  S7 S 0.43811 0.30948 0.75745 1.00000
  S8 S 0.30948 0.56189 0.24255 1.00000
  S9 S 0.36675 0.13325 0.25555 1.00000
  S10 S 0.86675 0.36675 0.74445 1.00000
  S11 S 0.13325 0.63325 0.74445 1.00000
  S12 S 0.63325 0.86675 0.25555 1.00000
  O1 O 0.50000 0.00000 0.81432 1.00000
  O2 O 0.00000 0.50000 0.18568 1.00000
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