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BaAc2SeS5

Alexandria ALEX

Alex-ID: agm005176435 · Space group: I4/mcm (#140)

Basic Information

Formula
BaAc2SeS5
Alex-ID
agm005176435
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
511.60
ų
Cell a
8.2398
Å
Cell b
8.2398
Å
Cell c
9.5250
Å
α angle
115.63
°
β angle
115.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAc2SeS5
Ba
2.00 · 11.1%
Ac
4.00 · 22.2%
Se
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2998
eV/atom
Formation energy
-1.7779
eV/atom
Corrected total energy
-100.5375
eV
Raw total energy
-93.9029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0611
eV
DOS at Fermi level
7.0619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

BaSe2 BaS2 AcS2

Computed at

2023-01-19 13:53:30.210929

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: agm005176435).

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 agm005176435
data_agm005176435
_cell_length_a     8.23983
_cell_length_b     8.23983
_cell_length_c     9.52502
_cell_angle_alpha  115.62863
_cell_angle_beta   115.62863
_cell_angle_gamma  90.00000
_cell_volume       511.59847
_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 0.25000 0.25000 0.50000 1.00000
  Ba2 Ba 0.75000 0.75000 0.50000 1.00000
  Ac1 Ac 0.15866 0.34134 0.00000 1.00000
  Ac2 Ac 0.65866 0.15866 0.00000 1.00000
  Ac3 Ac 0.34134 0.84134 1.00000 1.00000
  Ac4 Ac 0.84134 0.65866 0.00000 1.00000
  Se1 Se 0.25000 0.75000 0.50000 1.00000
  Se2 Se 0.75000 0.25000 0.50000 1.00000
  S1 S 0.97672 0.47672 0.24591 1.00000
  S2 S 0.73081 0.23081 0.75409 1.00000
  S3 S 0.02328 0.52328 0.75409 1.00000
  S4 S 0.23081 0.02328 0.75409 1.00000
  S5 S 0.52328 0.73081 0.75409 1.00000
  S6 S 0.76919 0.97672 0.24591 1.00000
  S7 S 0.47672 0.26919 0.24591 1.00000
  S8 S 0.26919 0.76919 0.24591 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
  S10 S 0.00000 0.00000 0.00000 1.00000
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