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Ac4SbS2

Alexandria ALEX

Alex-ID: agm095965572 · Space group: Pmm2 (#25)

Basic Information

Formula
Ac4SbS2
Alex-ID
agm095965572
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
245.27
ų
Cell a
4.2893
Å
Cell b
5.9495
Å
Cell c
9.6114
Å
α angle
89.97
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4SbS2
Ac
4.00 · 57.1%
Sb
1.00 · 14.3%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1543
eV/atom
Formation energy
-1.5318
eV/atom
Corrected total energy
-39.5335
eV
Raw total energy
-38.2066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_610_spg6

Decomposition

AcSb Ac AcS

Computed at

2025-04-11 13:17:11

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: agm095965572).

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 agm095965572
data_agm095965572
_cell_length_a     4.28926
_cell_length_b     5.94954
_cell_length_c     9.61141
_cell_angle_alpha  89.96581
_cell_angle_beta   90.00290
_cell_angle_gamma  89.99361
_cell_volume       245.27467
_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 0.14353 0.28571 0.16658 1.00000
  Ac2 Ac 0.14375 0.28570 0.60968 1.00000
  Ac3 Ac 0.64361 0.78574 0.40209 1.00000
  Ac4 Ac 0.13920 0.78567 0.86687 1.00000
  Sb1 Sb 0.64263 0.28569 0.88918 1.00000
  S1 S 0.14360 0.78571 0.17664 1.00000
  S2 S 0.64368 0.28577 0.38895 1.00000
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