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BaAc2S3

Alexandria ALEX

Alex-ID: agm005649173 · Space group: P6_3/mmc (#194)

Basic Information

Formula
BaAc2S3
Alex-ID
agm005649173
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
357.23
ų
Cell a
4.3469
Å
Cell b
4.3469
Å
Cell c
21.8296
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAc2S3
Ba
2.00 · 16.7%
Ac
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-2.3475
eV/atom
Corrected total energy
-73.2143
eV
Raw total energy
-69.2335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
6.2775
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB2C3_1369_spg194

Decomposition

Ba2AcS3 AcS

Computed at

2023-08-25 03:33:07.941688

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: agm005649173).

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 agm005649173
data_agm005649173
_cell_length_a     4.34694
_cell_length_b     4.34694
_cell_length_c     21.82957
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       357.22545
_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 0.00000 0.00000 0.25000 1.00000
  Ba2 Ba 0.00000 0.00000 0.75000 1.00000
  Ac1 Ac 0.33333 0.66667 0.92064 1.00000
  Ac2 Ac 0.66667 0.33333 0.07936 1.00000
  Ac3 Ac 0.66667 0.33333 0.42064 1.00000
  Ac4 Ac 0.33333 0.66667 0.57936 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.33333 0.66667 0.15850 1.00000
  S3 S 0.33333 0.66667 0.34150 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
  S5 S 0.66667 0.33333 0.65850 1.00000
  S6 S 0.66667 0.33333 0.84150 1.00000
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