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Ba2S7

Alexandria ALEX

Alex-ID: agm009676750 · Space group: Cm (#8)

Basic Information

Formula
Ba2S7
Alex-ID
agm009676750
Elements
2
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
557.14
ų
Cell a
7.6570
Å
Cell b
7.6570
Å
Cell c
10.2851
Å
α angle
76.37
°
β angle
76.37
°
γ angle
98.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2S7
Ba
4.00 · 22.2%
S
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0921
eV/atom
Formation energy
-1.3555
eV/atom
Corrected total energy
-89.8734
eV
Raw total energy
-80.5849
eV

Electronic Structure

Indirect band gap
1.0490
eV
Direct band gap
1.2782
eV
DOS at Fermi level
-0.0262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_188_spg8

Decomposition

BaS5 BaS3

Computed at

2024-04-06 15:06:40

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: agm009676750).

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 agm009676750
data_agm009676750
_cell_length_a     7.65703
_cell_length_b     7.65703
_cell_length_c     10.28509
_cell_angle_alpha  76.36564
_cell_angle_beta   76.36564
_cell_angle_gamma  98.05721
_cell_volume       557.14456
_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 0.81255 0.21260 0.01286 1.00000
  Ba2 Ba 0.26263 0.79329 0.49227 1.00000
  Ba3 Ba 0.21260 0.81255 0.01286 1.00000
  Ba4 Ba 0.79329 0.26263 0.49227 1.00000
  S1 S 0.71244 0.71244 0.91581 1.00000
  S2 S 0.25306 0.25306 0.05050 1.00000
  S3 S 0.81599 0.81599 0.45953 1.00000
  S4 S 0.25008 0.25008 0.55869 1.00000
  S5 S 0.77406 0.77406 0.08472 1.00000
  S6 S 0.45607 0.45607 0.42481 1.00000
  S7 S 0.64104 0.94504 0.80629 1.00000
  S8 S 0.08448 0.38642 0.16703 1.00000
  S9 S 0.67753 0.97398 0.34085 1.00000
  S10 S 0.07321 0.37357 0.67981 1.00000
  S11 S 0.38642 0.08448 0.16703 1.00000
  S12 S 0.94504 0.64104 0.80629 1.00000
  S13 S 0.37357 0.07321 0.67981 1.00000
  S14 S 0.97398 0.67753 0.34085 1.00000
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