Navigation

HEAS Data Platform · Materials Science Database

CaWCl2

Alexandria ALEX

Alex-ID: agm004237154 · Space group: C2/m (#12)

Basic Information

Formula
CaWCl2
Alex-ID
agm004237154
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
86.67
ų
Cell a
5.7182
Å
Cell b
5.5102
Å
Cell c
3.5056
Å
α angle
70.22
°
β angle
92.24
°
γ angle
122.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaWCl2
Ca
1.00 · 25.0%
W
1.00 · 25.0%
Cl
2.00 · 50.0%

Energy & Stability

Energy above hull
1.8475
eV/atom
Formation energy
-0.2466
eV/atom
Corrected total energy
-18.4494
eV
Raw total energy
-18.4494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
1.8864
Total magnetisation
2.7028
μB

Additional Information

Prototype ID

ABC2_7003_spg71

Decomposition

W CaCl2

Computed at

2022-12-31 20:00:24

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: agm004237154).

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 agm004237154
data_agm004237154
_cell_length_a     5.71818
_cell_length_b     5.51020
_cell_length_c     3.50555
_cell_angle_alpha  70.22033
_cell_angle_beta   92.24300
_cell_angle_gamma  122.09482
_cell_volume       86.67122
_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 0.50000 0.50000 0.00000 1.00000
  W1 W 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
Get direct link