Navigation

HEAS Data Platform · Materials Science Database

CaCl

Alexandria ALEX

Alex-ID: agm004447751 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
CaCl
Alex-ID
agm004447751
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
505.92
ų
Cell a
7.9551
Å
Cell b
7.9971
Å
Cell c
7.9526
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCl
Ca
8.00 · 50.0%
Cl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1870
eV/atom
Formation energy
-1.9071
eV/atom
Corrected total energy
-56.5609
eV
Raw total energy
-56.5609
eV

Electronic Structure

Indirect band gap
0.1950
eV
Direct band gap
0.1950
eV
DOS at Fermi level
-0.3103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2526_spg19

Decomposition

CaCl2 Ca

Computed at

2022-05-29 18:11:11.958482

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: agm004447751).

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 agm004447751
data_agm004447751
_cell_length_a     7.95508
_cell_length_b     7.99706
_cell_length_c     7.95257
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       505.92065
_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 0.58979 0.11833 0.15020 1.00000
  Ca2 Ca 0.08979 0.38167 0.84980 1.00000
  Ca3 Ca 0.41021 0.61833 0.34980 1.00000
  Ca4 Ca 0.91021 0.88167 0.65020 1.00000
  Ca5 Ca 0.32621 0.81288 0.88754 1.00000
  Ca6 Ca 0.82621 0.68712 0.11246 1.00000
  Ca7 Ca 0.67379 0.31288 0.61246 1.00000
  Ca8 Ca 0.17379 0.18712 0.38754 1.00000
  Cl1 Cl 0.25972 0.12938 0.03002 1.00000
  Cl2 Cl 0.75972 0.37062 0.96998 1.00000
  Cl3 Cl 0.74028 0.62938 0.46998 1.00000
  Cl4 Cl 0.24028 0.87062 0.53002 1.00000
  Cl5 Cl 0.39216 0.50634 0.72519 1.00000
  Cl6 Cl 0.89216 0.99366 0.27481 1.00000
  Cl7 Cl 0.60784 0.00634 0.77481 1.00000
  Cl8 Cl 0.10784 0.49366 0.22519 1.00000
Get direct link