Navigation

HEAS Data Platform · Materials Science Database

MoCl

Alexandria ALEX

Alex-ID: agm005491007 · Space group: P6_3/mmc (#194)

Basic Information

Formula
MoCl
Alex-ID
agm005491007
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
143.68
ų
Cell a
4.8082
Å
Cell b
4.8082
Å
Cell c
7.1764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoCl
Mo
4.00 · 50.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
1.7724
eV/atom
Formation energy
0.7711
eV/atom
Corrected total energy
-42.1713
eV
Raw total energy
-42.1713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7036
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB_1548_spg194

Decomposition

MoCl2 Mo

Computed at

2023-03-18 17:58:36.556212

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: agm005491007).

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 agm005491007
data_agm005491007
_cell_length_a     4.80824
_cell_length_b     4.80824
_cell_length_c     7.17638
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       143.68378
_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 0.33333 0.66667 0.08229 1.00000
  Mo2 Mo 0.66667 0.33333 0.58229 1.00000
  Mo3 Mo 0.66667 0.33333 0.91771 1.00000
  Mo4 Mo 0.33333 0.66667 0.41771 1.00000
  Cl1 Cl 0.00000 0.00000 0.25000 1.00000
  Cl2 Cl 0.00000 0.00000 0.75000 1.00000
  Cl3 Cl 0.33333 0.66667 0.75000 1.00000
  Cl4 Cl 0.66667 0.33333 0.25000 1.00000
Get direct link