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CaCl

Alexandria ALEX

Alex-ID: agm005462763 · Space group: Cm (#8)

Basic Information

Formula
CaCl
Alex-ID
agm005462763
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
198.71
ų
Cell a
7.1341
Å
Cell b
7.1341
Å
Cell c
9.7599
Å
α angle
53.48
°
β angle
53.48
°
γ angle
30.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCl
Ca
3.00 · 50.0%
Cl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2085
eV/atom
Formation energy
-1.8855
eV/atom
Corrected total energy
-21.0808
eV
Raw total energy
-21.0808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3446
eV
DOS at Fermi level
2.5967
Total magnetisation
0.9054
μB

Additional Information

Prototype ID

AB_1528_spg8

Decomposition

CaCl2 Ca

Computed at

2023-03-19 08:51:24.215386

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: agm005462763).

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 agm005462763
data_agm005462763
_cell_length_a     7.13411
_cell_length_b     7.13411
_cell_length_c     9.75990
_cell_angle_alpha  53.48452
_cell_angle_beta   53.48452
_cell_angle_gamma  30.54601
_cell_volume       198.70812
_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 0.07090 0.07090 0.90965 1.00000
  Ca2 Ca 0.27234 0.27234 0.13341 1.00000
  Ca3 Ca 0.40803 0.40803 0.37389 1.00000
  Cl1 Cl 0.67051 0.67051 0.02751 1.00000
  Cl2 Cl 0.03080 0.03080 0.42936 1.00000
  Cl3 Cl 0.71408 0.71408 0.62618 1.00000
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