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Ac5S5N2

Alexandria ALEX

Alex-ID: agm005662239 · Space group: C2/m (#12)

Basic Information

Formula
Ac5S5N2
Alex-ID
agm005662239
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.77
ų
Cell a
4.1709
Å
Cell b
7.1783
Å
Cell c
11.8519
Å
α angle
69.41
°
β angle
79.87
°
γ angle
73.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5S5N2
Ac
5.00 · 41.7%
S
5.00 · 41.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1456
eV/atom
Formation energy
-2.1015
eV/atom
Corrected total energy
-82.3024
eV
Raw total energy
-78.9851
eV

Electronic Structure

Indirect band gap
0.1606
eV
Direct band gap
0.1807
eV
DOS at Fermi level
1.3908
Total magnetisation
1.0540
μB

Additional Information

Prototype ID

A2B5C5_31_spg12

Decomposition

Ac3S3N N2

Computed at

2023-06-19 04:39:18.527381

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: agm005662239).

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 agm005662239
data_agm005662239
_cell_length_a     4.17094
_cell_length_b     7.17828
_cell_length_c     11.85191
_cell_angle_alpha  69.40701
_cell_angle_beta   79.86544
_cell_angle_gamma  73.11062
_cell_volume       316.76650
_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 0.89496 0.82600 0.38408 1.00000
  Ac2 Ac 0.33769 0.52192 0.80269 1.00000
  Ac3 Ac 0.66231 0.47808 0.19731 1.00000
  Ac4 Ac 0.10504 0.17400 0.61592 1.00000
  Ac5 Ac 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.33790 0.26156 0.06265 1.00000
  S3 S 0.24614 0.14639 0.36132 1.00000
  S4 S 0.75386 0.85361 0.63868 1.00000
  S5 S 0.66210 0.73844 0.93735 1.00000
  N1 N 0.95754 0.28398 0.80093 1.00000
  N2 N 0.04246 0.71602 0.19907 1.00000
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