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Mo4Cl5

Alexandria ALEX

Alex-ID: agm005502901 · Space group: I4/mmm (#139)

Basic Information

Formula
Mo4Cl5
Alex-ID
agm005502901
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
164.78
ų
Cell a
7.3712
Å
Cell b
7.3712
Å
Cell c
7.3712
Å
α angle
92.67
°
β angle
92.67
°
γ angle
155.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo4Cl5
Mo
4.00 · 44.4%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
1.2293
eV/atom
Formation energy
0.1167
eV/atom
Corrected total energy
-48.5433
eV
Raw total energy
-48.5433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
10.6448
Total magnetisation
0.0373
μB

Additional Information

Prototype ID

A4B5_108_spg139

Decomposition

MoCl2 Mo

Computed at

2023-03-19 12:33:13.473644

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: agm005502901).

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 agm005502901
data_agm005502901
_cell_length_a     7.37120
_cell_length_b     7.37120
_cell_length_c     7.37120
_cell_angle_alpha  92.66827
_cell_angle_beta   92.66827
_cell_angle_gamma  155.07953
_cell_volume       164.78434
_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 0.64538 0.00000 0.64538 1.00000
  Mo2 Mo 0.35462 0.00000 0.35462 1.00000
  Mo3 Mo 0.00000 0.35462 0.35462 1.00000
  Mo4 Mo 0.00000 0.64538 0.64538 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.66369 0.33631 0.00000 1.00000
  Cl3 Cl 0.33631 0.66369 0.00000 1.00000
  Cl4 Cl 0.33631 0.33631 0.67262 1.00000
  Cl5 Cl 0.66369 0.66369 0.32738 1.00000
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