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BaAc(PbS2)2

Alexandria ALEX

Alex-ID: agm004871682 · Space group: P1 (#1)

Basic Information

Formula
BaAc(PbS2)2
Alex-ID
agm004871682
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
244.94
ų
Cell a
6.1070
Å
Cell b
6.1055
Å
Cell c
8.0314
Å
α angle
116.97
°
β angle
109.38
°
γ angle
92.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAc(PbS2)2
Ba
1.00 · 12.5%
Ac
1.00 · 12.5%
Pb
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
-1.6048
eV/atom
Corrected total energy
-42.7962
eV
Raw total energy
-40.1423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_679_spg119

Decomposition

BaPbS2 Ba(AcS2)2 Pb PbS

Computed at

2023-01-29 15:20:09.497458

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: agm004871682).

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 agm004871682
data_agm004871682
_cell_length_a     6.10696
_cell_length_b     6.10551
_cell_length_c     8.03142
_cell_angle_alpha  116.97456
_cell_angle_beta   109.37682
_cell_angle_gamma  92.51815
_cell_volume       244.93933
_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 0.48890 0.47446 0.99527 1.00000
  Ac1 Ac 0.75412 0.26196 0.50367 1.00000
  Pb1 Pb 0.23977 0.71481 0.47135 1.00000
  Pb2 Pb 0.01157 0.03634 0.03063 1.00000
  S1 S 0.97333 0.53070 0.95006 1.00000
  S2 S 0.57391 0.02029 0.06035 1.00000
  S3 S 0.70998 0.75517 0.49642 1.00000
  S4 S 0.24842 0.20627 0.49225 1.00000
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