Zn(AsCl4)2

Alexandria ALEX

Alex-ID: agm005962402 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Zn(AsCl4)2

Alex-ID

agm005962402

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

746.59

Å³

Cell a

8.5117

Cell b

9.5311

Cell c

11.1361

α angle

81.76

β angle

67.53

γ angle

63.48

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn(AsCl4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

Energy & Stability

Energy above hull

0.0720

eV/atom

Formation energy

-1.1973

eV/atom

Corrected total energy

-67.5568

Raw total energy

-67.5568

Electronic Structure

Indirect band gap

3.2224

Direct band gap

3.2224

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C8_1549_spg15

Decomposition

AsCl3 ZnCl2

Computed at

2023-10-12 01:34:25.402072

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: agm005962402).

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 agm005962402
data_agm005962402
_cell_length_a     8.51172
_cell_length_b     9.53112
_cell_length_c     11.13609
_cell_angle_alpha  81.76320
_cell_angle_beta   67.53195
_cell_angle_gamma  63.47921
_cell_volume       746.59315
_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 0.11236 0.75000 0.25000 1.00000
  Zn2 Zn 0.88764 0.25000 0.75000 1.00000
  As1 As 0.75016 0.95176 0.03201 1.00000
  As2 As 0.26606 0.45176 0.53201 1.00000
  As3 As 0.73394 0.54824 0.46799 1.00000
  As4 As 0.24984 0.04824 0.96799 1.00000
  Cl1 Cl 0.43583 0.71672 0.51525 1.00000
  Cl2 Cl 0.05657 0.99044 0.27210 1.00000
  Cl3 Cl 0.59519 0.98113 0.24261 1.00000
  Cl4 Cl 0.15772 0.26898 0.53376 1.00000
  Cl5 Cl 0.40481 0.01887 0.75739 1.00000
  Cl6 Cl 0.96047 0.23102 0.96624 1.00000
  Cl7 Cl 0.84228 0.73102 0.46624 1.00000
  Cl8 Cl 0.18107 0.48113 0.74261 1.00000
  Cl9 Cl 0.03953 0.76898 0.03376 1.00000
  Cl10 Cl 0.66780 0.78328 0.98475 1.00000
  Cl11 Cl 0.68089 0.49044 0.77210 1.00000
  Cl12 Cl 0.31911 0.50956 0.22790 1.00000
  Cl13 Cl 0.33220 0.21672 0.01525 1.00000
  Cl14 Cl 0.81893 0.51887 0.25739 1.00000
  Cl15 Cl 0.56417 0.28328 0.48475 1.00000
  Cl16 Cl 0.94343 0.00956 0.72790 1.00000

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