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MoCl

Alexandria ALEX

Alex-ID: agm004447481 · Space group: P6_3/m (#176)

Basic Information

Formula
MoCl
Alex-ID
agm004447481
Elements
2
Sites
12
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
331.00
ų
Cell a
10.8354
Å
Cell b
10.8354
Å
Cell c
3.2554
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoCl
Mo
6.00 · 50.0%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.7252
eV/atom
Formation energy
-0.2761
eV/atom
Corrected total energy
-75.8235
eV
Raw total energy
-75.8235
eV

Electronic Structure

Indirect band gap
0.1867
eV
Direct band gap
0.1867
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2223_spg194

Decomposition

MoCl2 Mo

Computed at

2022-05-29 18:43:24.797711

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: agm004447481).

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 agm004447481
data_agm004447481
_cell_length_a     10.83538
_cell_length_b     10.83538
_cell_length_c     3.25540
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       330.99641
_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 0.01536 0.43132 0.25000 1.00000
  Mo2 Mo 0.58404 0.01536 0.75000 1.00000
  Mo3 Mo 0.56868 0.58404 0.25000 1.00000
  Mo4 Mo 0.98464 0.56868 0.75000 1.00000
  Mo5 Mo 0.41596 0.98464 0.25000 1.00000
  Mo6 Mo 0.43132 0.41596 0.75000 1.00000
  Cl1 Cl 0.78085 0.21814 0.25000 1.00000
  Cl2 Cl 0.56271 0.78085 0.75000 1.00000
  Cl3 Cl 0.78186 0.56271 0.25000 1.00000
  Cl4 Cl 0.21915 0.78186 0.75000 1.00000
  Cl5 Cl 0.43729 0.21915 0.25000 1.00000
  Cl6 Cl 0.21814 0.43729 0.75000 1.00000
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