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AgCSN

Alexandria ALEX

Alex-ID: agm005275550 · Space group: Pnnm (#58)

Basic Information

Formula
AgCSN
Alex-ID
agm005275550
Elements
4
Sites
16
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
353.40
ų
Cell a
4.2385
Å
Cell b
7.2243
Å
Cell c
11.5414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgCSN
Ag
4.00 · 25.0%
C
4.00 · 25.0%
S
4.00 · 25.0%
N
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1844
eV/atom
Formation energy
-0.0271
eV/atom
Corrected total energy
-97.0544
eV
Raw total energy
-94.4006
eV

Electronic Structure

Indirect band gap
2.2245
eV
Direct band gap
2.2245
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1431_spg58

Decomposition

Ag2S AgS2 AgSN2 C

Computed at

2023-05-07 02:38:43.860065

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: agm005275550).

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 agm005275550
data_agm005275550
_cell_length_a     4.23850
_cell_length_b     7.22433
_cell_length_c     11.54138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       353.40009
_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
  Ag1 Ag 0.50000 0.29598 0.65843 1.00000
  Ag2 Ag 0.00000 0.79598 0.84157 1.00000
  Ag3 Ag 0.50000 0.70402 0.34157 1.00000
  Ag4 Ag 0.00000 0.20402 0.15843 1.00000
  C1 C 0.00000 0.33244 0.88083 1.00000
  C2 C 0.00000 0.66756 0.11917 1.00000
  C3 C 0.50000 0.16756 0.38083 1.00000
  C4 C 0.50000 0.83244 0.61917 1.00000
  S1 S 0.00000 0.43967 0.75391 1.00000
  S2 S 0.50000 0.06033 0.25391 1.00000
  S3 S 0.50000 0.93967 0.74609 1.00000
  S4 S 0.00000 0.56033 0.24609 1.00000
  N1 N 0.00000 0.25594 0.97085 1.00000
  N2 N 0.50000 0.24406 0.47085 1.00000
  N3 N 0.50000 0.75594 0.52915 1.00000
  N4 N 0.00000 0.74406 0.02915 1.00000
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