ZnCd4(PCl2)2

Alexandria ALEX

Alex-ID: agm020032525 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

ZnCd4(PCl2)2

Alex-ID

agm020032525

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

644.51

Å³

Cell a

7.8301

Cell b

7.9702

Cell c

12.1394

α angle

90.00

β angle

90.00

γ angle

58.29

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ZnCd4(PCl2)2

2.00 · 9.1%

8.00 · 36.4%

4.00 · 18.2%

8.00 · 36.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.8785

eV/atom

Corrected total energy

-60.9433

Raw total energy

-60.9433

Electronic Structure

Indirect band gap

1.9666

Direct band gap

2.0979

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D4_15_spg4

Decomposition

ZnCd4(PCl2)2

Computed at

2025-01-06 22:09:55

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: agm020032525).

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 agm020032525
data_agm020032525
_cell_length_a     7.83014
_cell_length_b     7.97020
_cell_length_c     12.13939
_cell_angle_alpha  90.00200
_cell_angle_beta   90.00089
_cell_angle_gamma  58.29208
_cell_volume       644.51255
_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 0.98260 0.04169 0.85159 1.00000
  Zn2 Zn 0.01741 0.95830 0.35158 1.00000
  Cd1 Cd 0.38044 0.28953 0.78791 1.00000
  Cd2 Cd 0.94112 0.42247 0.56209 1.00000
  Cd3 Cd 0.05888 0.57742 0.06215 1.00000
  Cd4 Cd 0.38894 0.92742 0.56417 1.00000
  Cd5 Cd 0.61946 0.71053 0.28791 1.00000
  Cd6 Cd 0.55110 0.59734 0.96401 1.00000
  Cd7 Cd 0.44884 0.40270 0.46404 1.00000
  Cd8 Cd 0.61115 0.07258 0.06416 1.00000
  P1 P 0.60865 0.60340 0.47671 1.00000
  P2 P 0.30173 0.27135 0.59428 1.00000
  P3 P 0.39133 0.39657 0.97673 1.00000
  P4 P 0.69821 0.72867 0.09428 1.00000
  Cl1 Cl 0.68099 0.13178 0.29892 1.00000
  Cl2 Cl 0.22029 0.06371 0.29303 1.00000
  Cl3 Cl 0.99896 0.00181 0.04029 1.00000
  Cl4 Cl 0.31900 0.86815 0.79888 1.00000
  Cl5 Cl 0.00114 0.99815 0.54030 1.00000
  Cl6 Cl 0.77965 0.93640 0.79304 1.00000
  Cl7 Cl 0.85192 0.36998 0.80573 1.00000
  Cl8 Cl 0.14820 0.63004 0.30568 1.00000

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