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Ac4As2SeS

Alexandria ALEX

Alex-ID: agm024821613 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Ac4As2SeS
Alex-ID
agm024821613
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
253.19
ų
Cell a
7.7493
Å
Cell b
7.7493
Å
Cell c
7.7493
Å
α angle
131.83
°
β angle
131.83
°
γ angle
70.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4As2SeS
Ac
4.00 · 50.0%
As
2.00 · 25.0%
Se
1.00 · 12.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-1.8338
eV/atom
Corrected total energy
-48.0215
eV
Raw total energy
-47.3580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
2.8894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

Ac8As5Se3 Ac2AsSe Ac3AsS2

Computed at

2025-07-01 09:57:16

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: agm024821613).

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 agm024821613
data_agm024821613
_cell_length_a     7.74929
_cell_length_b     7.74929
_cell_length_c     7.74929
_cell_angle_alpha  131.82666
_cell_angle_beta   131.82666
_cell_angle_gamma  70.50293
_cell_volume       253.18651
_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 0.24974 0.24974 0.00000 1.00000
  Ac2 Ac 0.75026 0.75026 0.00000 1.00000
  Ac3 Ac 0.00381 0.50381 0.50000 1.00000
  Ac4 Ac 0.49619 0.99619 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.75000 0.25000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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