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Ac4AsSeS2

Alexandria ALEX

Alex-ID: agm050437486 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Ac4AsSeS2
Alex-ID
agm050437486
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
485.12
ų
Cell a
8.8191
Å
Cell b
8.8191
Å
Cell c
8.8191
Å
α angle
120.27
°
β angle
119.70
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4AsSeS2
Ac
8.00 · 50.0%
As
2.00 · 12.5%
Se
2.00 · 12.5%
S
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-2.0265
eV/atom
Corrected total energy
-98.0817
eV
Raw total energy
-95.4278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_972_spg15

Decomposition

Ac2AsSe AcS

Computed at

2025-04-01 20:35:58

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: agm050437486).

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 agm050437486
data_agm050437486
_cell_length_a     8.81912
_cell_length_b     8.81912
_cell_length_c     8.81912
_cell_angle_alpha  120.26726
_cell_angle_beta   119.70075
_cell_angle_gamma  90.02840
_cell_volume       485.12296
_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 0.73842 0.74868 0.98974 1.00000
  Ac2 Ac 0.25894 0.74868 0.51026 1.00000
  Ac3 Ac 0.74106 0.25132 0.48974 1.00000
  Ac4 Ac 0.26158 0.25132 0.01026 1.00000
  Ac5 Ac 0.25488 0.75214 0.99726 1.00000
  Ac6 Ac 0.25488 0.25762 0.50274 1.00000
  Ac7 Ac 0.74512 0.74238 0.49726 1.00000
  Ac8 Ac 0.74512 0.24786 0.00274 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
  S4 S 0.50000 0.50000 0.00000 1.00000
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