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Mo5Cl

Alexandria ALEX

Alex-ID: agm005432210 · Space group: Amm2 (#38)

Basic Information

Formula
Mo5Cl
Alex-ID
agm005432210
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
99.62
ų
Cell a
6.7655
Å
Cell b
6.7655
Å
Cell c
4.8130
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo5Cl
Mo
5.00 · 83.3%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.7318
eV/atom
Formation energy
0.3980
eV/atom
Corrected total energy
-53.0215
eV
Raw total energy
-53.0215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_269_spg38

Decomposition

MoCl2 Mo

Computed at

2023-03-20 13:48:26.565725

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: agm005432210).

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 agm005432210
data_agm005432210
_cell_length_a     6.76551
_cell_length_b     6.76551
_cell_length_c     4.81297
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.11501
_cell_volume       99.61997
_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 0.32541 0.67459 0.00000 1.00000
  Mo2 Mo 0.67709 0.32291 0.00000 1.00000
  Mo3 Mo 0.42947 0.57053 0.50000 1.00000
  Mo4 Mo 0.77874 0.22126 0.50000 1.00000
  Mo5 Mo 0.11001 0.88999 0.50000 1.00000
  Cl1 Cl 0.01262 0.98738 0.00000 1.00000
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