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MoCl3

Alexandria ALEX

Alex-ID: agm005497067 · Space group: I4/mmm (#139)

Basic Information

Formula
MoCl3
Alex-ID
agm005497067
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
184.65
ų
Cell a
7.7105
Å
Cell b
7.7105
Å
Cell c
7.7105
Å
α angle
140.40
°
β angle
140.40
°
γ angle
57.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoCl3
Mo
2.00 · 25.0%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
1.1288
eV/atom
Formation energy
-0.1978
eV/atom
Corrected total energy
-30.7677
eV
Raw total energy
-30.7677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
6.8266
Total magnetisation
5.3104
μB

Additional Information

Prototype ID

AB3_1340_spg139

Decomposition

MoCl4 MoCl2

Computed at

2023-03-18 17:31:45.585645

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: agm005497067).

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 agm005497067
data_agm005497067
_cell_length_a     7.71045
_cell_length_b     7.71045
_cell_length_c     7.71045
_cell_angle_alpha  140.40349
_cell_angle_beta   140.40349
_cell_angle_gamma  57.24117
_cell_volume       184.65232
_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 0.71278 0.71278 0.00000 1.00000
  Mo2 Mo 0.28722 0.28722 0.00000 1.00000
  Cl1 Cl 0.00000 0.50000 0.50000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.75000 0.25000 0.50000 1.00000
  Cl4 Cl 0.25000 0.75000 0.50000 1.00000
  Cl5 Cl 0.87758 0.87758 0.00000 1.00000
  Cl6 Cl 0.12242 0.12242 0.00000 1.00000
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