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MoCl

Alexandria ALEX

Alex-ID: agm004447486 · Space group: Pm-3n (#223)

Basic Information

Formula
MoCl
Alex-ID
agm004447486
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
296.85
ų
Cell a
6.6708
Å
Cell b
6.6708
Å
Cell c
6.6708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
1.9877
eV/atom
Formation energy
0.9864
eV/atom
Corrected total energy
-60.6734
eV
Raw total energy
-60.6734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6289
Total magnetisation
5.9007
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

MoCl2 Mo

Computed at

2022-05-29 18:43:27.240563

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: agm004447486).

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 agm004447486
data_agm004447486
_cell_length_a     6.67081
_cell_length_b     6.67081
_cell_length_c     6.67081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.84908
_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 0.25000 0.50000 0.00000 1.00000
  Mo2 Mo 0.75000 0.50000 0.00000 1.00000
  Mo3 Mo 0.50000 0.00000 0.25000 1.00000
  Mo4 Mo 0.50000 0.00000 0.75000 1.00000
  Mo5 Mo 0.00000 0.25000 0.50000 1.00000
  Mo6 Mo 0.00000 0.75000 0.50000 1.00000
  Cl1 Cl 0.25000 0.00000 0.50000 1.00000
  Cl2 Cl 0.75000 0.00000 0.50000 1.00000
  Cl3 Cl 0.00000 0.50000 0.25000 1.00000
  Cl4 Cl 0.00000 0.50000 0.75000 1.00000
  Cl5 Cl 0.50000 0.25000 0.00000 1.00000
  Cl6 Cl 0.50000 0.75000 0.00000 1.00000
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