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Ca(CuCl3)2

Alexandria ALEX

Alex-ID: agm003496383 · Space group: C2/c (#15)

Basic Information

Formula
Ca(CuCl3)2
Alex-ID
agm003496383
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
492.21
ų
Cell a
7.0453
Å
Cell b
8.6831
Å
Cell c
8.6831
Å
α angle
75.03
°
β angle
77.04
°
γ angle
77.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(CuCl3)2
Ca
2.00 · 11.1%
Cu
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-1.4482
eV/atom
Corrected total energy
-61.7574
eV
Raw total energy
-61.7574
eV

Electronic Structure

Indirect band gap
0.2131
eV
Direct band gap
0.2851
eV
DOS at Fermi level
0.8337
Total magnetisation
4.0463
μB

Additional Information

Prototype ID

AB2C6_793_spg15

Decomposition

CuCl2 CaCl2

Computed at

2022-02-23 23:41:27.054792

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: agm003496383).

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 agm003496383
data_agm003496383
_cell_length_a     7.04531
_cell_length_b     8.68309
_cell_length_c     8.68309
_cell_angle_alpha  75.02932
_cell_angle_beta   77.03693
_cell_angle_gamma  77.03693
_cell_volume       492.21048
_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
  Ca1 Ca 0.25000 0.13477 0.86523 1.00000
  Ca2 Ca 0.75000 0.86523 0.13477 1.00000
  Cu1 Cu 0.23840 0.64603 0.78447 1.00000
  Cu2 Cu 0.26160 0.21553 0.35397 1.00000
  Cu3 Cu 0.76160 0.35397 0.21553 1.00000
  Cu4 Cu 0.73840 0.78447 0.64603 1.00000
  Cl1 Cl 0.43979 0.79354 0.58684 1.00000
  Cl2 Cl 0.06021 0.41316 0.20646 1.00000
  Cl3 Cl 0.56021 0.20646 0.41316 1.00000
  Cl4 Cl 0.93979 0.58684 0.79354 1.00000
  Cl5 Cl 0.92354 0.78935 0.40105 1.00000
  Cl6 Cl 0.57646 0.59895 0.21065 1.00000
  Cl7 Cl 0.07646 0.21065 0.59895 1.00000
  Cl8 Cl 0.42354 0.40105 0.78935 1.00000
  Cl9 Cl 0.13643 0.82434 0.95261 1.00000
  Cl10 Cl 0.36357 0.04739 0.17566 1.00000
  Cl11 Cl 0.86357 0.17566 0.04739 1.00000
  Cl12 Cl 0.63643 0.95261 0.82434 1.00000
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