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CaCl

Alexandria ALEX

Alex-ID: agm004447747 · Space group: P4_2/mnm (#136)

Basic Information

Formula
CaCl
Alex-ID
agm004447747
Elements
2
Sites
8
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
278.43
ų
Cell a
7.9798
Å
Cell b
7.9798
Å
Cell c
4.3726
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCl
Ca
4.00 · 50.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4039
eV/atom
Formation energy
-1.6902
eV/atom
Corrected total energy
-26.5452
eV
Raw total energy
-26.5452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
5.1697
Total magnetisation
2.3499
μB

Additional Information

Prototype ID

AB_2383_spg136

Decomposition

CaCl2 Ca

Computed at

2022-05-29 18:05:57.452750

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: agm004447747).

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 agm004447747
data_agm004447747
_cell_length_a     7.97977
_cell_length_b     7.97977
_cell_length_c     4.37260
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.43287
_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 0.29505 0.29505 0.00000 1.00000
  Ca2 Ca 0.79505 0.20495 0.50000 1.00000
  Ca3 Ca 0.20495 0.79505 0.50000 1.00000
  Ca4 Ca 0.70495 0.70495 0.00000 1.00000
  Cl1 Cl 0.35642 0.64358 0.00000 1.00000
  Cl2 Cl 0.85642 0.85642 0.50000 1.00000
  Cl3 Cl 0.14358 0.14358 0.50000 1.00000
  Cl4 Cl 0.64358 0.35642 0.00000 1.00000
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