ZnCd6(As2Cl3)2

Alexandria ALEX

Alex-ID: agm021294828 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

ZnCd6(As2Cl3)2

Alex-ID

agm021294828

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,975.67

Å³

Cell a

12.5517

Cell b

12.5432

Cell c

12.5511

α angle

91.00

β angle

90.27

γ angle

90.34

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ZnCd6(As2Cl3)2

4.00 · 5.9%

24.00 · 35.3%

16.00 · 23.5%

24.00 · 35.3%

Energy & Stability

Energy above hull

0.0043

eV/atom

Formation energy

-0.8507

eV/atom

Corrected total energy

-189.6102

Raw total energy

-189.6102

Electronic Structure

Indirect band gap

1.2829

Direct band gap

1.3114

DOS at Fermi level

-0.0024

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C6D6_3_spg15

Decomposition

Cd7(As2Cl3)2 Cd4As2Cl3 ZnAs2 ZnCl2

Computed at

2025-01-02 22:53:35.224347

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: agm021294828).

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 agm021294828
data_agm021294828
_cell_length_a     12.55169
_cell_length_b     12.54319
_cell_length_c     12.55113
_cell_angle_alpha  90.99519
_cell_angle_beta   90.27168
_cell_angle_gamma  90.34301
_cell_volume       1975.67094
_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 0.33549 0.28399 0.23906 1.00000
  Zn2 Zn 0.66451 0.71601 0.76094 1.00000
  Zn3 Zn 0.83113 0.24605 0.29300 1.00000
  Zn4 Zn 0.16887 0.75395 0.70700 1.00000
  Cd1 Cd 0.53372 0.25508 0.99483 1.00000
  Cd2 Cd 0.47453 0.47508 0.74887 1.00000
  Cd3 Cd 0.25061 0.48266 0.01034 1.00000
  Cd4 Cd 0.46628 0.74492 0.00517 1.00000
  Cd5 Cd 0.52547 0.52492 0.25113 1.00000
  Cd6 Cd 0.74939 0.51734 0.98966 1.00000
  Cd7 Cd 0.97795 0.74568 0.47095 1.00000
  Cd8 Cd 0.74754 0.99843 0.51240 1.00000
  Cd9 Cd 0.96143 0.00405 0.24933 1.00000
  Cd10 Cd 0.02205 0.25432 0.52905 1.00000
  Cd11 Cd 0.25246 0.00157 0.48760 1.00000
  Cd12 Cd 0.03857 0.99595 0.75067 1.00000
  Cd13 Cd 0.75260 0.00468 0.92306 1.00000
  Cd14 Cd 0.48662 0.75434 0.52036 1.00000
  Cd15 Cd 0.01848 0.47679 0.24798 1.00000
  Cd16 Cd 0.24740 0.99532 0.07694 1.00000
  Cd17 Cd 0.51338 0.24566 0.47964 1.00000
  Cd18 Cd 0.98152 0.52321 0.75202 1.00000
  Cd19 Cd 0.50189 0.03846 0.74092 1.00000
  Cd20 Cd 0.24799 0.51260 0.50520 1.00000
  Cd21 Cd 0.97226 0.25733 0.96390 1.00000
  Cd22 Cd 0.49811 0.96154 0.25908 1.00000
  Cd23 Cd 0.75201 0.48740 0.49480 1.00000
  Cd24 Cd 0.02774 0.74267 0.03610 1.00000
  As1 As 0.44422 0.43570 0.94931 1.00000
  As2 As 0.55578 0.56430 0.05069 1.00000
  As3 As 0.93655 0.94688 0.44631 1.00000
  As4 As 0.06345 0.05312 0.55369 1.00000
  As5 As 0.55223 0.05579 0.94150 1.00000
  As6 As 0.44327 0.55277 0.55949 1.00000
  As7 As 0.05214 0.43217 0.04610 1.00000
  As8 As 0.44777 0.94421 0.05850 1.00000
  As9 As 0.55673 0.44723 0.44051 1.00000
  As10 As 0.94786 0.56783 0.95390 1.00000
  As11 As 0.93854 0.55796 0.54931 1.00000
  As12 As 0.55986 0.04588 0.43873 1.00000
  As13 As 0.04495 0.94807 0.06823 1.00000
  As14 As 0.06146 0.44204 0.45069 1.00000
  As15 As 0.44014 0.95412 0.56127 1.00000
  As16 As 0.95505 0.05193 0.93177 1.00000
  Cl1 Cl 0.24910 0.21215 0.09478 1.00000
  Cl2 Cl 0.46739 0.25400 0.68610 1.00000
  Cl3 Cl 0.20206 0.58029 0.74926 1.00000
  Cl4 Cl 0.75090 0.78785 0.90522 1.00000
  Cl5 Cl 0.53261 0.74600 0.31390 1.00000
  Cl6 Cl 0.79794 0.41971 0.25074 1.00000
  Cl7 Cl 0.99210 0.68800 0.25306 1.00000
  Cl8 Cl 0.70084 0.76765 0.59041 1.00000
  Cl9 Cl 0.76212 0.09717 0.21227 1.00000
  Cl10 Cl 0.00790 0.31200 0.74694 1.00000
  Cl11 Cl 0.29916 0.23235 0.40959 1.00000
  Cl12 Cl 0.23788 0.90283 0.78773 1.00000
  Cl13 Cl 0.51511 0.25894 0.20972 1.00000
  Cl14 Cl 0.69604 0.53278 0.75751 1.00000
  Cl15 Cl 0.24949 0.69372 0.03470 1.00000
  Cl16 Cl 0.48489 0.74106 0.79028 1.00000
  Cl17 Cl 0.30396 0.46722 0.24249 1.00000
  Cl18 Cl 0.75051 0.30628 0.96530 1.00000
  Cl19 Cl 0.19649 0.75172 0.52253 1.00000
  Cl20 Cl 0.72780 0.06104 0.71023 1.00000
  Cl21 Cl 0.01139 0.21366 0.26791 1.00000
  Cl22 Cl 0.80351 0.24828 0.47747 1.00000
  Cl23 Cl 0.27220 0.93896 0.28977 1.00000
  Cl24 Cl 0.98861 0.78634 0.73209 1.00000

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