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Ac3SN2

Alexandria ALEX

Alex-ID: agm005595086 · Space group: Cmcm (#63)

Basic Information

Formula
Ac3SN2
Alex-ID
agm005595086
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
299.39
ų
Cell a
4.0920
Å
Cell b
7.1500
Å
Cell c
10.6796
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3SN2
Ac
6.00 · 50.0%
S
2.00 · 16.7%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-1.5624
eV/atom
Corrected total energy
-83.4644
eV
Raw total energy
-82.1374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
4.4317
Total magnetisation
1.8412
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

Ac2SN AcN

Computed at

2023-08-23 18:25:56.288776

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: agm005595086).

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 agm005595086
data_agm005595086
_cell_length_a     4.09198
_cell_length_b     7.14999
_cell_length_c     10.67965
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.62776
_cell_volume       299.39483
_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 0.62122 0.24245 0.06935 1.00000
  Ac2 Ac 0.07585 0.15169 0.75000 1.00000
  Ac3 Ac 0.62122 0.24245 0.43065 1.00000
  Ac4 Ac 0.92415 0.84831 0.25000 1.00000
  Ac5 Ac 0.37878 0.75755 0.93065 1.00000
  Ac6 Ac 0.37878 0.75755 0.56935 1.00000
  S1 S 0.24551 0.49102 0.25000 1.00000
  S2 S 0.75449 0.50898 0.75000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
  N3 N 0.52258 0.04517 0.25000 1.00000
  N4 N 0.47742 0.95483 0.75000 1.00000
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