Navigation

HEAS Data Platform · Materials Science Database

Cd2Cl13

Alexandria ALEX

Alex-ID: agm010128951 · Space group: P-1 (#2)

Basic Information

Formula
Cd2Cl13
Alex-ID
agm010128951
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
553.47
ų
Cell a
7.2881
Å
Cell b
7.5892
Å
Cell c
11.4151
Å
α angle
111.95
°
β angle
94.00
°
γ angle
105.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Cl13
Cd
2.00 · 13.3%
Cl
13.00 · 86.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8666
eV/atom
Corrected total energy
-31.1462
eV
Raw total energy
-31.1462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
16.7760
Total magnetisation
1.1569
μB

Additional Information

Prototype ID

A2B13_135_spg2

Decomposition

Cd2Cl13

Computed at

2024-07-18 06:53:39.370793

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: agm010128951).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010128951
data_agm010128951
_cell_length_a     7.28813
_cell_length_b     7.58918
_cell_length_c     11.41514
_cell_angle_alpha  111.95186
_cell_angle_beta   94.00114
_cell_angle_gamma  105.66181
_cell_volume       553.46786
_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
  Cd1 Cd 0.19067 0.46808 0.08523 1.00000
  Cd2 Cd 0.80933 0.53192 0.91477 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.53226 0.72505 0.41142 1.00000
  Cl3 Cl 0.21533 0.40731 0.28184 1.00000
  Cl4 Cl 0.07839 0.76782 0.10799 1.00000
  Cl5 Cl 0.92161 0.23218 0.89201 1.00000
  Cl6 Cl 0.46774 0.27495 0.58858 1.00000
  Cl7 Cl 0.78467 0.59269 0.71816 1.00000
  Cl8 Cl 0.51521 0.07300 0.19124 1.00000
  Cl9 Cl 0.80398 0.21548 0.23803 1.00000
  Cl10 Cl 0.22978 0.02918 0.49242 1.00000
  Cl11 Cl 0.77022 0.97082 0.50758 1.00000
  Cl12 Cl 0.48479 0.92700 0.80876 1.00000
  Cl13 Cl 0.19602 0.78452 0.76197 1.00000
Get direct link