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Ac4S3N2

Alexandria ALEX

Alex-ID: agm005642206 · Space group: C2/m (#12)

Basic Information

Formula
Ac4S3N2
Alex-ID
agm005642206
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.61
ų
Cell a
4.2319
Å
Cell b
7.4669
Å
Cell c
8.6640
Å
α angle
86.05
°
β angle
75.86
°
γ angle
73.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4S3N2
Ac
4.00 · 44.4%
S
3.00 · 33.3%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1156
eV/atom
Corrected total energy
-63.7611
eV
Raw total energy
-61.7707
eV

Electronic Structure

Indirect band gap
1.3911
eV
Direct band gap
1.4625
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_572_spg12

Decomposition

Ac4S3N2

Computed at

2023-06-27 18:49:16.364556

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: agm005642206).

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 agm005642206
data_agm005642206
_cell_length_a     4.23193
_cell_length_b     7.46692
_cell_length_c     8.66401
_cell_angle_alpha  86.04659
_cell_angle_beta   75.86397
_cell_angle_gamma  73.53805
_cell_volume       254.60511
_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 0.29701 0.26717 0.13880 1.00000
  Ac2 Ac 0.70299 0.73283 0.86120 1.00000
  Ac3 Ac 0.10523 0.14701 0.64253 1.00000
  Ac4 Ac 0.89477 0.85299 0.35747 1.00000
  S1 S 0.38379 0.45100 0.78142 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  S3 S 0.61621 0.54900 0.21858 1.00000
  N1 N 0.29397 0.05526 0.35680 1.00000
  N2 N 0.70603 0.94474 0.64320 1.00000
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