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Ac4BiPtS2

Alexandria ALEX

Alex-ID: agm004854584 · Space group: P2/m (#10)

Basic Information

Formula
Ac4BiPtS2
Alex-ID
agm004854584
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
259.96
ų
Cell a
4.4637
Å
Cell b
7.8191
Å
Cell c
7.8927
Å
α angle
70.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4BiPtS2
Ac
4.00 · 50.0%
Bi
1.00 · 12.5%
Pt
1.00 · 12.5%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
-1.5960
eV/atom
Corrected total energy
-47.4257
eV
Raw total energy
-46.0988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

AcS AcPt AcBi

Computed at

2022-07-19 13:41:33.631200

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: agm004854584).

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 agm004854584
data_agm004854584
_cell_length_a     4.46370
_cell_length_b     7.81915
_cell_length_c     7.89273
_cell_angle_alpha  70.68063
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       259.96274
_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
  Ac1 Ac 0.00000 0.77063 0.73299 1.00000
  Ac2 Ac 1.00000 0.22937 0.26701 1.00000
  Ac3 Ac 0.50000 0.74807 0.26911 1.00000
  Ac4 Ac 0.50000 0.25193 0.73089 1.00000
  Bi1 Bi 0.50000 0.50000 1.00000 1.00000
  Pt1 Pt 0.00000 0.49999 0.50000 1.00000
  S1 S 0.00000 0.00000 1.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
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