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Mo(H2Cl)6

Alexandria ALEX

Alex-ID: agm006113697 · Space group: R-3 (#148)

Basic Information

Formula
Mo(H2Cl)6
Alex-ID
agm006113697
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
382.51
ų
Cell a
7.3953
Å
Cell b
7.3953
Å
Cell c
7.3953
Å
α angle
78.37
°
β angle
78.37
°
γ angle
78.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo(H2Cl)6
Mo
1.00 · 5.3%
H
12.00 · 63.2%
Cl
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1902
eV/atom
Formation energy
-0.4413
eV/atom
Corrected total energy
-65.6154
eV
Raw total energy
-65.6154
eV

Electronic Structure

Indirect band gap
0.0669
eV
Direct band gap
0.0700
eV
DOS at Fermi level
8.5236
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB6C12_120_spg148

Decomposition

H3Cl MoCl2

Computed at

2023-07-12 09:36:39.106972

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: agm006113697).

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 agm006113697
data_agm006113697
_cell_length_a     7.39534
_cell_length_b     7.39531
_cell_length_c     7.39534
_cell_angle_alpha  78.36710
_cell_angle_beta   78.36688
_cell_angle_gamma  78.36722
_cell_volume       382.51033
_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 0.00000 0.00000 1.00000
  H1 H 0.53598 0.98911 0.45810 1.00000
  H2 H 0.98910 0.45810 0.53598 1.00000
  H3 H 0.45810 0.53598 0.98911 1.00000
  H4 H 0.46402 0.01089 0.54190 1.00000
  H5 H 0.01090 0.54190 0.46402 1.00000
  H6 H 0.54190 0.46402 0.01089 1.00000
  H7 H 0.77899 0.87739 0.77208 1.00000
  H8 H 0.22792 0.22101 0.12262 1.00000
  H9 H 0.12262 0.22792 0.22101 1.00000
  H10 H 0.22101 0.12261 0.22792 1.00000
  H11 H 0.77208 0.77899 0.87738 1.00000
  H12 H 0.87738 0.77208 0.77899 1.00000
  Cl1 Cl 0.22638 0.20216 0.86226 1.00000
  Cl2 Cl 0.79784 0.13774 0.77362 1.00000
  Cl3 Cl 0.13774 0.77362 0.79784 1.00000
  Cl4 Cl 0.77362 0.79784 0.13774 1.00000
  Cl5 Cl 0.20216 0.86226 0.22638 1.00000
  Cl6 Cl 0.86226 0.22638 0.20216 1.00000
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