ZnAg2C4(SN)4

Alexandria ALEX

Alex-ID: agm003238908 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

ZnAg2C4(SN)4

Alex-ID

agm003238908

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

678.44

Å³

Cell a

10.6494

Cell b

10.6494

Cell c

8.5468

α angle

84.75

β angle

84.75

γ angle

44.70

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ZnAg2C4(SN)4

2.00 · 6.7%

4.00 · 13.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.1569

eV/atom

Formation energy

-0.1669

eV/atom

Corrected total energy

-189.4001

Raw total energy

-184.0924

Electronic Structure

Indirect band gap

2.9978

Direct band gap

3.0392

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D4E4_0_spg15

Decomposition

AgS2 AgSN2 ZnS C SN

Computed at

2021-12-23 20:23:33.747506

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: agm003238908).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003238908
data_agm003238908
_cell_length_a     10.64937
_cell_length_b     10.64937
_cell_length_c     8.54677
_cell_angle_alpha  84.74676
_cell_angle_beta   84.74676
_cell_angle_gamma  44.70024
_cell_volume       678.44183
_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
  Zn1 Zn 0.33867 0.66133 0.25000 1.00000
  Zn2 Zn 0.66133 0.33867 0.75000 1.00000
  Ag1 Ag 0.71570 0.88867 0.25578 1.00000
  Ag2 Ag 0.28430 0.11133 0.74422 1.00000
  Ag3 Ag 0.11133 0.28430 0.24422 1.00000
  Ag4 Ag 0.88867 0.71570 0.75578 1.00000
  C1 C 0.40305 0.33616 0.17929 1.00000
  C2 C 0.84040 0.99742 0.95292 1.00000
  C3 C 0.15960 0.00258 0.04708 1.00000
  C4 C 0.00258 0.15960 0.54708 1.00000
  C5 C 0.33616 0.40305 0.67929 1.00000
  C6 C 0.66384 0.59695 0.32071 1.00000
  C7 C 0.99742 0.84040 0.45292 1.00000
  C8 C 0.59695 0.66384 0.82071 1.00000
  S1 S 0.41177 0.18005 0.14938 1.00000
  S2 S 0.06244 0.20422 0.98716 1.00000
  S3 S 0.18005 0.41177 0.64938 1.00000
  S4 S 0.81995 0.58823 0.35062 1.00000
  S5 S 0.58823 0.81995 0.85062 1.00000
  S6 S 0.79578 0.93756 0.51284 1.00000
  S7 S 0.20422 0.06244 0.48716 1.00000
  S8 S 0.93756 0.79578 0.01284 1.00000
  N1 N 0.22833 0.85765 0.08973 1.00000
  N2 N 0.39614 0.44976 0.19448 1.00000
  N3 N 0.14235 0.77167 0.41027 1.00000
  N4 N 0.85765 0.22833 0.58973 1.00000
  N5 N 0.44976 0.39614 0.69448 1.00000
  N6 N 0.77167 0.14235 0.91027 1.00000
  N7 N 0.60386 0.55024 0.80552 1.00000
  N8 N 0.55024 0.60386 0.30552 1.00000

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