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Ac2SbS5

Alexandria ALEX

Alex-ID: agm005996038 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ac2SbS5
Alex-ID
agm005996038
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
395.70
ų
Cell a
4.2273
Å
Cell b
7.9896
Å
Cell c
11.7159
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2SbS5
Ac
4.00 · 25.0%
Sb
2.00 · 12.5%
S
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.8699
eV/atom
Corrected total energy
-95.8709
eV
Raw total energy
-89.2363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_139_spg55

Decomposition

Sb2S3 Ac2S3 AcS2

Computed at

2023-09-05 09:55:31

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: agm005996038).

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 agm005996038
data_agm005996038
_cell_length_a     4.22731
_cell_length_b     7.98961
_cell_length_c     11.71588
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       395.69873
_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 0.50000 0.57501 0.16934 1.00000
  Ac2 Ac 0.50000 0.42499 0.83066 1.00000
  Ac3 Ac 0.50000 0.92499 0.66934 1.00000
  Ac4 Ac 0.50000 0.07501 0.33066 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
  S2 S 0.00000 0.50000 0.00000 1.00000
  S3 S 0.00000 0.85621 0.20488 1.00000
  S4 S 0.00000 0.14379 0.79512 1.00000
  S5 S 0.00000 0.64379 0.70488 1.00000
  S6 S 0.00000 0.35621 0.29512 1.00000
  S7 S 0.50000 0.68919 0.43572 1.00000
  S8 S 0.50000 0.31081 0.56428 1.00000
  S9 S 0.50000 0.81081 0.93572 1.00000
  S10 S 0.50000 0.18919 0.06428 1.00000
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