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MoCl

Alexandria ALEX

Alex-ID: agm004447482 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
MoCl
Alex-ID
agm004447482
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
668.92
ų
Cell a
8.0604
Å
Cell b
10.1395
Å
Cell c
8.1847
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoCl
Mo
16.00 · 50.0%
Cl
16.00 · 50.0%

Energy & Stability

Energy above hull
1.0765
eV/atom
Formation energy
0.0751
eV/atom
Corrected total energy
-190.9547
eV
Raw total energy
-190.9547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
18.9115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2190_spg70

Decomposition

MoCl2 Mo

Computed at

2022-05-29 19:00:00.062500

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: agm004447482).

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 agm004447482
data_agm004447482
_cell_length_a     8.06037
_cell_length_b     10.13951
_cell_length_c     8.18472
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       668.92239
_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 0.00000 0.60882 0.00000 1.00000
  Mo2 Mo 0.00000 0.39118 0.00000 1.00000
  Mo3 Mo 0.25000 0.14118 0.25000 1.00000
  Mo4 Mo 0.25000 0.35882 0.25000 1.00000
  Mo5 Mo 0.00000 0.10882 0.50000 1.00000
  Mo6 Mo 0.00000 0.89118 0.50000 1.00000
  Mo7 Mo 0.25000 0.64118 0.75000 1.00000
  Mo8 Mo 0.25000 0.85882 0.75000 1.00000
  Mo9 Mo 0.50000 0.60882 0.50000 1.00000
  Mo10 Mo 0.50000 0.39118 0.50000 1.00000
  Mo11 Mo 0.75000 0.14118 0.75000 1.00000
  Mo12 Mo 0.75000 0.35882 0.75000 1.00000
  Mo13 Mo 0.50000 0.10882 0.00000 1.00000
  Mo14 Mo 0.50000 0.89118 0.00000 1.00000
  Mo15 Mo 0.75000 0.64118 0.25000 1.00000
  Mo16 Mo 0.75000 0.85882 0.25000 1.00000
  Cl1 Cl 0.19223 0.00000 0.00000 1.00000
  Cl2 Cl 0.80777 0.00000 0.00000 1.00000
  Cl3 Cl 0.05777 0.75000 0.25000 1.00000
  Cl4 Cl 0.44223 0.75000 0.25000 1.00000
  Cl5 Cl 0.19223 0.50000 0.50000 1.00000
  Cl6 Cl 0.80777 0.50000 0.50000 1.00000
  Cl7 Cl 0.05777 0.25000 0.75000 1.00000
  Cl8 Cl 0.44223 0.25000 0.75000 1.00000
  Cl9 Cl 0.69223 0.00000 0.50000 1.00000
  Cl10 Cl 0.30777 0.00000 0.50000 1.00000
  Cl11 Cl 0.55777 0.75000 0.75000 1.00000
  Cl12 Cl 0.94223 0.75000 0.75000 1.00000
  Cl13 Cl 0.69223 0.50000 0.00000 1.00000
  Cl14 Cl 0.30777 0.50000 0.00000 1.00000
  Cl15 Cl 0.55777 0.25000 0.25000 1.00000
  Cl16 Cl 0.94223 0.25000 0.25000 1.00000
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