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Ca4C2Cl5

Alexandria ALEX

Alex-ID: agm005669998 · Space group: C2/m (#12)

Basic Information

Formula
Ca4C2Cl5
Alex-ID
agm005669998
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.48
ų
Cell a
3.9603
Å
Cell b
7.6252
Å
Cell c
9.3557
Å
α angle
107.66
°
β angle
102.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4C2Cl5
Ca
4.00 · 36.4%
C
2.00 · 18.2%
Cl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-1.9056
eV/atom
Corrected total energy
-53.6864
eV
Raw total energy
-53.6864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_167_spg12

Decomposition

Ca3C3Cl2 Ca CaCl2

Computed at

2023-06-21 11:41:58.302069

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: agm005669998).

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 agm005669998
data_agm005669998
_cell_length_a     3.96030
_cell_length_b     7.62519
_cell_length_c     9.35570
_cell_angle_alpha  107.66342
_cell_angle_beta   102.21918
_cell_angle_gamma  89.99999
_cell_volume       262.47908
_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 0.67779 0.64563 0.35557 1.00000
  Ca2 Ca 0.00109 0.72434 0.00217 1.00000
  Ca3 Ca 0.32221 0.35437 0.64443 1.00000
  Ca4 Ca 0.99891 0.27566 0.99783 1.00000
  C1 C 0.53728 0.52654 0.07455 1.00000
  C2 C 0.46272 0.47346 0.92545 1.00000
  Cl1 Cl 0.16373 0.88096 0.32747 1.00000
  Cl2 Cl 0.83627 0.11904 0.67253 1.00000
  Cl3 Cl 0.16813 0.37235 0.33626 1.00000
  Cl4 Cl 0.50000 0.00000 0.00000 1.00000
  Cl5 Cl 0.83187 0.62765 0.66374 1.00000
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