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Ac3As2S

Alexandria ALEX

Alex-ID: agm040303576 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac3As2S
Alex-ID
agm040303576
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.22
ų
Cell a
7.7617
Å
Cell b
7.7617
Å
Cell c
7.7337
Å
α angle
80.38
°
β angle
99.62
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3As2S
Ac
6.00 · 50.0%
As
4.00 · 33.3%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.8083
eV/atom
Corrected total energy
-73.2028
eV
Raw total energy
-71.8759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
2.3290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

Ac3As2S

Computed at

2025-01-07 03:36:22

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: agm040303576).

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 agm040303576
data_agm040303576
_cell_length_a     7.76166
_cell_length_b     7.76166
_cell_length_c     7.73368
_cell_angle_alpha  80.37917
_cell_angle_beta   99.62083
_cell_angle_gamma  59.98666
_cell_volume       380.21524
_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 0.58294 0.08351 0.74964 1.00000
  Ac2 Ac 0.74946 0.25054 0.24985 1.00000
  Ac3 Ac 0.41706 0.91649 0.25036 1.00000
  Ac4 Ac 0.08351 0.58294 0.25036 1.00000
  Ac5 Ac 0.91649 0.41706 0.74964 1.00000
  Ac6 Ac 0.25054 0.74946 0.75015 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.83374 0.83374 0.50000 1.00000
  As4 As 0.16626 0.16626 0.50000 1.00000
  S1 S 0.33329 0.33329 0.00000 1.00000
  S2 S 0.66671 0.66671 0.00000 1.00000
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