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BaS7

Alexandria ALEX

Alex-ID: agm078911032 · Space group: P2_1 (#4)

Basic Information

Formula
BaS7
Alex-ID
agm078911032
Elements
2
Sites
16
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
509.83
ų
Cell a
5.3169
Å
Cell b
9.6481
Å
Cell c
10.0794
Å
α angle
90.00
°
β angle
89.97
°
γ angle
99.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaS7
Ba
2.00 · 12.5%
S
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-1.0169
eV/atom
Corrected total energy
-77.8996
eV
Raw total energy
-68.6112
eV

Electronic Structure

Indirect band gap
1.8657
eV
Direct band gap
1.9242
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_223_spg18

Decomposition

BaS5 BaS18

Computed at

2025-01-10 09:08:29

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: agm078911032).

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 agm078911032
data_agm078911032
_cell_length_a     5.31688
_cell_length_b     9.64806
_cell_length_c     10.07936
_cell_angle_alpha  90.00027
_cell_angle_beta   89.96810
_cell_angle_gamma  99.58307
_cell_volume       509.83069
_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 0.57172 0.02314 0.96405 1.00000
  Ba2 Ba 0.42794 0.47693 0.46402 1.00000
  S1 S 0.75172 0.38533 0.96944 1.00000
  S2 S 0.75841 0.70974 0.06724 1.00000
  S3 S 0.24235 0.79048 0.56695 1.00000
  S4 S 0.24836 0.11474 0.46935 1.00000
  S5 S 0.68265 0.32155 0.77611 1.00000
  S6 S 0.83429 0.69179 0.27564 1.00000
  S7 S 0.16631 0.80813 0.77536 1.00000
  S8 S 0.31664 0.17851 0.27590 1.00000
  S9 S 0.10092 0.05955 0.13644 1.00000
  S10 S 0.07827 0.00463 0.79265 1.00000
  S11 S 0.92159 0.49511 0.29270 1.00000
  S12 S 0.89830 0.44008 0.63620 1.00000
  S13 S 0.49054 0.96716 0.51881 1.00000
  S14 S 0.51000 0.53314 0.01914 1.00000
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