ZnC2(N3Cl2)2

Alexandria ALEX

Alex-ID: agm005258635 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

ZnC2(N3Cl2)2

Alex-ID

agm005258635

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

614.70

Å³

Cell a

6.5676

Cell b

7.7857

Cell c

12.1491

α angle

83.83

β angle

94.96

γ angle

93.06

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ZnC2(N3Cl2)2

2.00 · 7.7%

4.00 · 15.4%

12.00 · 46.2%

8.00 · 30.8%

Energy & Stability

Energy above hull

1.1554

eV/atom

Formation energy

0.5596

eV/atom

Corrected total energy

-130.3635

Raw total energy

-130.3635

Electronic Structure

Indirect band gap

0.0708

Direct band gap

0.0722

DOS at Fermi level

5.1507

Total magnetisation

15.7654

μB

Additional Information

Prototype ID

AB2C4D6_67_spg2

Decomposition

Zn(NCl)2 N2Cl C

Computed at

2023-05-10 19:40:39.259565

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: agm005258635).

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 agm005258635
data_agm005258635
_cell_length_a     6.56758
_cell_length_b     7.78570
_cell_length_c     12.14912
_cell_angle_alpha  83.82511
_cell_angle_beta   94.95994
_cell_angle_gamma  93.05803
_cell_volume       614.69767
_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 0.44571 0.03307 0.11733 1.00000
  Zn2 Zn 0.55429 0.96693 0.88267 1.00000
  C1 C 0.72069 0.33986 0.42880 1.00000
  C2 C 0.27931 0.66014 0.57120 1.00000
  C3 C 0.71268 0.30807 0.99302 1.00000
  C4 C 0.28732 0.69193 0.00698 1.00000
  N1 N 0.79175 0.19111 0.47721 1.00000
  N2 N 0.20825 0.80889 0.52279 1.00000
  N3 N 0.50553 0.36600 0.41134 1.00000
  N4 N 0.49447 0.63400 0.58866 1.00000
  N5 N 0.83611 0.47791 0.39393 1.00000
  N6 N 0.16389 0.52209 0.60607 1.00000
  N7 N 0.69357 0.40741 0.07528 1.00000
  N8 N 0.30643 0.59259 0.92472 1.00000
  N9 N 0.61906 0.15564 0.99172 1.00000
  N10 N 0.38094 0.84436 0.00828 1.00000
  N11 N 0.83998 0.38533 0.91013 1.00000
  N12 N 0.16002 0.61467 0.08987 1.00000
  Cl1 Cl 0.18502 0.19440 0.12264 1.00000
  Cl2 Cl 0.81498 0.80560 0.87736 1.00000
  Cl3 Cl 0.35536 0.19438 0.44747 1.00000
  Cl4 Cl 0.64464 0.80562 0.55253 1.00000
  Cl5 Cl 0.65774 0.92635 0.25268 1.00000
  Cl6 Cl 0.34226 0.07365 0.74732 1.00000
  Cl7 Cl 0.10730 0.72421 0.19038 1.00000
  Cl8 Cl 0.89270 0.27579 0.80962 1.00000

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