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MoCl2

Alexandria ALEX

Alex-ID: agm005458788 · Space group: Cm (#8)

Basic Information

Formula
MoCl2
Alex-ID
agm005458788
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
169.05
ų
Cell a
7.6016
Å
Cell b
7.6016
Å
Cell c
7.6585
Å
α angle
69.47
°
β angle
69.47
°
γ angle
24.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoCl2
Mo
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3914
eV/atom
Formation energy
-0.9437
eV/atom
Corrected total energy
-32.3399
eV
Raw total energy
-32.3399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
3.0033
Total magnetisation
0.6165
μB

Additional Information

Prototype ID

AB2_2772_spg8

Decomposition

MoCl2

Computed at

2023-03-19 08:43:50.095045

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: agm005458788).

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 agm005458788
data_agm005458788
_cell_length_a     7.60160
_cell_length_b     7.60160
_cell_length_c     7.65846
_cell_angle_alpha  69.46653
_cell_angle_beta   69.46653
_cell_angle_gamma  24.15661
_cell_volume       169.04977
_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
  Mo1 Mo 0.85018 0.85018 0.58540 1.00000
  Mo2 Mo 0.21791 0.21791 0.60349 1.00000
  Cl1 Cl 0.96830 0.96830 0.29933 1.00000
  Cl2 Cl 0.41714 0.41714 0.76256 1.00000
  Cl3 Cl 0.68417 0.68417 0.87193 1.00000
  Cl4 Cl 0.69563 0.69563 0.37728 1.00000
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