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Ac5S5N

Alexandria ALEX

Alex-ID: agm003673467 · Space group: C2/m (#12)

Basic Information

Formula
Ac5S5N
Alex-ID
agm003673467
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.45
ų
Cell a
5.9823
Å
Cell b
7.3849
Å
Cell c
8.4149
Å
α angle
106.81
°
β angle
90.00
°
γ angle
113.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5S5N
Ac
5.00 · 45.5%
S
5.00 · 45.5%
N
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
-2.1815
eV/atom
Corrected total energy
-73.1287
eV
Raw total energy
-69.8114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
3.4813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

Ac3S3N AcS

Computed at

2022-04-09 15:23:45.424529

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: agm003673467).

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 agm003673467
data_agm003673467
_cell_length_a     5.98230
_cell_length_b     7.38487
_cell_length_c     8.41493
_cell_angle_alpha  106.80752
_cell_angle_beta   90.00000
_cell_angle_gamma  113.89348
_cell_volume       322.45301
_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 0.85230 0.70460 0.16141 1.00000
  Ac2 Ac 0.84175 0.68350 0.68025 1.00000
  Ac3 Ac 0.50000 0.00000 0.00000 1.00000
  Ac4 Ac 0.15825 0.31650 0.31975 1.00000
  Ac5 Ac 0.14770 0.29540 0.83859 1.00000
  S1 S 0.67748 0.35496 0.32779 1.00000
  S2 S 0.67035 0.34069 0.84169 1.00000
  S3 S 0.00000 0.00000 0.50000 1.00000
  S4 S 0.32965 0.65931 0.15831 1.00000
  S5 S 0.32252 0.64504 0.67221 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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